2016
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Transition Metal Mediated C−H Activation and Functionalization: The Role of Poly(pyrazolyl)borate and Poly(pyrazolyl)alkane Ligands,
B. A. McKeown, J. P. Lee, J. Mei, T. R. Cundari, T. B. Gunnoe, Euro. J. Inorg. Chem. 2016, 15,2296-2311.
DOI: 10.1002/ejic.201501470
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A Density Functional Theory Study of Novel Catalysts for the “Green” Synthesis of Aziridines,
C. S. Guan, T. R. Cundari , Comp. Theor. Chem, 2016, 1091, 64-71.
DOI: 10.1016/j.comptc.2016.07.010
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Iron-Catalyzed Homogeneous Hydrogenation of Alkenes under Mild Conditions by a Stepwise, Bifunctional Mechanism,
R. Xu, S. Chakraborty, S. B. Bellows, H. Yuan, T. R. Cundari, W. D. Jones,Comp. Theor. Chem, 2016, 6,2127-2135.
DOI: 10.1021/acscatal.5b02674
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Theoretical Study of Two Possible Side Reactions for Reductive Functionalization of 3d Metal-Methyl Complexes by Hydroxide Ion: Deprotonation and Metal-Methyl Bond Dissociation,
Fallah, H.; Horng, F.; Cundari, T., Organometallics, 2016, 35, 950-958.
DOI: 10.1021/acs.organomet.5b00986
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Reactivity of Hydrogen On and In Nanostructured Molybdenum Nitride: Crotonaldehyde Hydrogenation,
B. Wyvratt, J. Gaudet, D. B. Pardue, A. Marton, S. Rudic, E. A. Mader, T. R. Cundari, J. M. Mayer, L. T. Thompson, ACS Catalysis, 2016, 6,5797-5806.
DOI: 10.1021/acscatal.6b00936
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A Dinitrogen Dicopper(I) Complex via a Mixed Valence Dicopper Hydride,
Zhang, S.; Fallah, H.; Gardner, E. J.; Bertke, J. A.; Cundari, T. R.; Warren, T. H., Angew. Chem, 2016, 128, 10081-10085.
DOI: 10.1002/anie.201603970
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Competing Amination and C-H Arylation Pathways in Pd/Xantphos-Catalyzed Transformations of Binaphthyl Triflates: Switchable Routes to Chiral Amines and [5]Helicene Derivatives,A. A. Ruch, S. Handa, F. Kong, V. A. Nesterov, D. R. Pahls, T. R. Cundari, L. M. Slaughter, Org. Biomol. Chem, 2016, 14, 8123-8140.
DOI: 10.1039/C6OB01102K
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Fe(IV) Alkylidenes Are Actually Fe(II), and a Related Octahedral Fe(II) "Alkylidene" Is a Conjugated Vinyl Complex,
B. P. Jacobs, R. G. Agarwal, P. T. Wolczanski, T. R. Cundari, S. N. MacMillan,Polyhedron, 2016, 116, 47-56. DOI: 10.1016/j.poly.2016.04.030
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The Mechanism of N-N Double Bond Cleavage by an Iron(II)-Hydride Complex;” The Mechanism of N-N Double Bond Cleavage by an Iron(II)-Hydride Complex,
S. M. Bellows, N. A. Arnet, P. M. Gurubasavaraj, W. W. Brennesel, E. Bill, T. R. Cundari, P. L. Holland, J. Am. Chem. Soc, 2016, 138, 12112-12123.
DOI: 10.1021/jacs.6b04654
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N-Heterocyclic Carbene-Based Nickel and Palladium Complexes: A DFT Comparison of the Mizoroki-Heck Catalytic Cycles,
V. H. M. da Silva, A. Braga, T. R. Cundari, Organometallics , 2016, 35, 3170-3181.
DOI: 10.1021/acs.organomet.6b00532
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Density Functional Study of Oxygen-Insertion into Niobium-Phosphorus Bonds: Novel Mechanism for Liberating P3− Synthons,
G. R. Morello, T. R. Cundari, Organometallics, 2016, 35, 3624-3634.
DOI: 10.1021/acs.organomet.6b00679
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Solvent-Dependent Thermochemistry of an Iridium/Ruthenium H2 Evolution Catalyst,
K. R. Brereton, C. L. Pitman, T. R. Cundari, A. J. M. Miller, Inorg, Chem, 2016, 55, 12042-12051.
DOI: 10.1021/acs.inorgchem.6b02223
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Aqueous Hydricities from Calculations of Reduction Potential and Acidity in Water,
Brereton, K.; Bellows, S. M.; Fallah, H.; Lopez, A. A.; Adams, R. M.; Miller, A. J.; Jones, W. D.; Cundari, T. R., J. Phys. Chem. B , 2016, 120, 12911-12919.
DOI: 10.1021/acs.jpcb.6b09864
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The Effect of Ancillary Ligands on Oxidative Addition of CH4 to Ta(III) Complexes: A = B, Al, CH, SiH, N, P,
R. Parveen, T. R. Cundari,Organometallics, 2016, 36, 64-73.
DOI: 10.1002/anie.201603970
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2015
DFT Modeling of the Aldehyde-Water Shift Reaction with a Cationic Cp*Ir Catalyst,
W. C. Ou, T. R. Cundari, ACS Catalysis, 2015, 5, 225-232.
DOI: 10.1021/cs501222m
A comparison of the Simmons-Smith reaction with carbenoids to nitrenoids and oxenoids,
S. K. Khani, T. R. Cundari, Comp. Theor. Chem., 2015, 1056, 61-73.
DOI: 10.1016/j.comptc.2015.01.005
A Rhodium Catalyst for Single-Step Styrene Production,
B. A. Vaughan, M. S. Webster-Gardiner, T. R. Cundari, T. B. Gunnoe, Science, 2015, 348, 421-424.
DOI: 10.1126/science.aaa2260
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Oxy Functionalization with Cp*IrIII(NHC)(Me)(Cl) with O2: Identification of a Rare Bimetallic IrIV μ-oxo Intermediate,
M. C. Lehman, D. R. Pahls, J. M. Meredith, R. D. Sommer, D. M. Heinekey, T. R. Cundari, E. A. Ison, J. Am. Chem. Soc. , 2015, 127, 3574-3584.
DOI: 10.1021/ja512905t
Reductive functionalization of 3d metal–methyl complexes: The greater importance of ligand than metal,
H. Fallah, T. R. Cundari, Comp. Theor. Chem., 2015, 1069, 86-95.
DOI: 10.1021/cs501222m
First-Row Transition Metal and Lithium Pyridine-ene-amide Complexes Exhibiting N- and C-Isomers and Ligand-based Activation of Benzylic C-H Bonds,
B. M. Lindley, P. T. Wolczanski, T. R. Cundari, E. B. Lobkovsky, Organometallics, 2015, – Hillhouse Memorial Issue, in press.
DOI: 10.1021/acs.organomet.5b00385
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DFT Study of Reductive Functionalization in Cis and Trans Cobalt-Methyl-Bipyridine Complexes,
S. L. Teaw, B. W. Thornton, F. Jia, J. Qian, D. R. Pahls, T. R. Cundari, Comp. Theor. Chem., 2015, 1073, 102-105.
DOI: 10.1016/j.comptc.2015.09.021
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Methane is the Best Substrate for (sp3)C-H activation with Cp*(PMe3)Co(Me)(OTf). A Density Functional Theory Study,
S. M. Bellows, T. R. Cundari, W. D. Jones, Organometallics, 2015, 34, 4032-4038.
DOI: 10.1021/acs.organomet.5b00452
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Effect of Ligand Connectivity and Charge State on the Amination of C‒H Bonds by Copper Amide Complexes,
O. Olatunji-Ojo, T. R. Cundari, Organometallics, 2015, 34,5045-5050.
DOI: 10.1021/acs.organomet.5b00623
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Nitrene Insertion into CC and CH Bonds of Diamide-diimine Ligated Chromium and Iron Complexes,
S. P. Heins, W. D. Morris, P. T. Wolczanski, E. B. Lobkovsky, T. R. Cundari, Angew. Chem., Int. Ed. , 2015, 54, 14407-14411.
DOI: 10.1002/anie.201507463
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Zinc(II) Mediated Carbene Insertion into C-H Bonds in Alkanes,
N. Kulkarni, C. Dash, N. Jayaratna, S. Ridlen, S. K. Khani, A. Das, X. Kou, M. Yousufuddin, T. R. Cundari, H. V. R. Dias, Inorg. Chem., 2015, 54, 11043-11045.
DOI: 10.1021/acs.inorgchem.5b02134
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Gold Mediated Isomerization of Cyclooctyne to Ring Fused Olefinic Bicycles,
H. V. R. Dias, A. Das, T. R. Cundari, M. Yousufuddin, Eur. J. Inorg. Chem., 2015, 54,11043-11045 .
DOI: 10.1002/ejic.201600021
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2014
DFT Study of Oxygen Atom Insertion into Metal–Methyl Bonds of Fe(II), Ru(II) and Os(II) Complexes: Study of Metal-Mediated C–O Bond Formation,
D. B. Pardue, J. J. Mei, T. B. Gunnoe, T. R. Cundari, Inorg. Chem., 2014, 53 2968-2975.
DOI: 10.1021/ic402759w
Oxy-functionalization of Group 9 and 10 Transition Metal Methyl Ligands: Use of Pyridine-based Hemi-labile Ligands
B. M. Prince, T. B. Gunnoe, T. R. Cundari
Dalton. Trans., 2014, 43 7608-7614.
DOI: 10.1039/c4dt00371c
Theoretical Study of Reductive Functionalization of Methyl Ligands of Group 9 Complexes Supported by Two Bipyridyl Ligands: A Key Step in Catalytic Hydrocarbon Functionalization
D. R. Pahls, J. T. Groves, T. B. Gunnoe, T. R. Cundari,
Organometallics, 2014, 33, 1936-1944.
DOI: 10.1021/om4010093
Modeling of Late 3d Transition Metal Metathesis of tert-Butoxide Complexes with Amines
C. R. Freitag, F. J. Birk, W. C. Ou, T. R. Cundari,
Polyhedron, 2014, 80 112-116.
DOI: 10.1016/j.poly.2014.02.031
Reductive Functionalization of a Rh(III)-methyl Bond by Electronic Modification of the Supporting Ligand
M. E. O'Reilly, D. R. Pahls, J. R. Webb, N. C. Boaz, S. Majumdar, C. D. Hoff, J. T. Groves, Thomas R. Cundari, T. B. Gunnoe,
Dalton Trans.2014,43 8273-8281.
DOI: 10.1039/C4DT00234B
Iron Complexes Derived from {nacnac-(CH2py)2}- and {nacnac-(CH2py)(CHpy)}n Ligands: Stabilization of Fe(II) via Redox Non-innocence
V. A. Williams, P. T. Wolczanski, J. Sutter, K. Meyer, E. B. Lobkovsky, T. R. Cundari
Inorg. Chem., 201453 4459-4474
DOI: 10.1021/ic5001123
PtII Catalyzed Hydrophenylation of α-Olefins: Variation of Linear: Branched Products as a Function of Ligand Donor Ability
B. A. McKeown, B. M. Prince, Z. Ramiro, T. B. Gunnoe, T. R. Cundari
ACS Catalysis, 2014,4 1607-1615
DOI: 10.1021/cs400988w
C–H Activation of Pyrazolyl Ligands by Ru(II)
E. E. Joslin, B. Quillian, T. B. Gunnoe, T. R. Cundari, M. Sabat, W. H. Myers,
Inorg. Chem., 2014, 53, 6270-6278.
DOI: 10.1021/ic500811n
Hydrophenylation of Ethylene using a Cationic Ru(II) Catalyst: Comparison to a Neutral Ru(II) Catalyst
S. A. Burgess, E. E. Joslin, T. B. Gunnoe,T. R. Cundari, M. Sabat, W. H. Myers,
Chem. Sci. (Edge Article), 2014, 5, 4355 – 4366.
DOI: 10.1039/c4sc01665c
Oxygen Atom Insertion into Iron Phenyl and Methyl Bonds to Produce Phenol and Methanol: A Key Step for Catalytic Hydrocarbon Functionalization
J. J. Mei, S. E. Kalman, D. B. Pardue, T. B. Gunnoe, T. R. Cundari, M. Sabat,
Organometallics, 2014, 33, 5597-5605.
DOI: 10.1021/om500914h
The Curious Case of Mesityl Azide and Its Reactivity with bpyNiEt2
T. M. Figg, B. M. Otten, G. L. Hillhouse, T. R. Cundari,
Inorg. Chem., 2014, 53, 11633–11639.
DOI: 10.1021/ic501766k
DFT Study of the Reaction of a Two-Coordinate Iron(II) Dialkyl Complex with Molecular Oxygen
B. M. Prince, T. R. Cundari, C. J. Tymczak,
J. Phys. Chem. A, 2014, 118, 11056-11061.
DOI: 10.1021/jp5082438
Disparate Reactivity from Isomeric {Me2C(CH2N=CHpy)2} and {Me2C(CH=NCH2py)2} Chelates in Iron Complexation
E. B. Hulley, V. A. Williams, W. D. Morris, P. T. Wolczanski, K. Hernandez-Burgos, E. B. Lobkovsky, T. R. Cundari,
Polyhedron, 2014, 84, 182-191.(invited, Bercaw 70th Birthday Special Issue)
DOI: 10.1016/j.poly.2014.07.039
Impact of Divalent Metal Cations on the Catalysis of Peptide Bonds: A DFT Study
B. L. Ingle, T. R. Cundari,
J. Coord. Chem., 2014, 67, 3920-3931.(invited, Costamagna special issue)
DOI: 10.1080/00958972.2014.964223
Understanding the Effect of Ancillary Ligand on Concerted Metalation Deprotonation by Phe-boxIr(OAc)2(H2O): A DFT Study
D. R. Pahls, K. E. Allen, K. I. Goldberg, T. R. Cundari,
Organometallics, 2014, 33, 6413-6419.
DOI: 10.1021/om500752m
Reductive Functionalization of a Rh(III)-methyl Bond in Acidic Media: A Key Step in the Electrophilic Functionalization of Methane
M. O’Reilly, D. R. Pahls, T. R. Cundari, T. B. Gunnoe,
Organometallics, 2014, 33, 6504–6510.
DOI: 10.1021/om5008456
Experimental and Computational Studies of the Ruthenium-Catalyzed Hydrosilylation of Alkynes: Mechanistic Insights to Regio- and Stereoselective Formation of Vinylsilanes
Chae Yi, R. Gao, T. R. Cundari, D. R. Pahls,
Organometallics, 2014, 33, 6937-6944.
DOI: 10.1021/om501019j
Carbon–Hydrogen Bond Activation, C–N Bond Coupling, and Cycloaddition Reactivity of a Three-Coordinate Nickel Complex Featuring a Terminal Imido Ligand
D. J. Mindiola, R. Waterman, V. M. Iluc, S. Baldwin, T. R. Cundari, G. L. Hillhouse,
Inorg. Chem., 2014, 53, 13227-13238.
DOI: 10.1021/ic5026153
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A Versatile Tripodal Cu(I) Reagent for C–N Bond Construction via Nitrene-Transfer Chemistry: Catalytic Perspectives and Mechanistic Insights on C–H Aminations/Amidinations and Olefin Aziridinations,
V. Bagchi, P. Paraskevopoulou, P. Das, L. Chi, Q. Wang, A. Choudhury, J. S. Mathieson, L. Cronin, D. B. Pardue, T. R. Cundari, G. Mitrikas, Y. Sanakis, P. Stavropoulos, J. Am. Chem. Soc., 2014, 136, 11362-11381.
DOI: 10.1021/ja503869j
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Impact of d-Orbital Occupation on Metal Carbon Bond Functionalization, E. C. Garrett, T. M. Figg, T. R. Cundari, Inorg. Chem., 2014, 53,7789-7798.
DOI: 10.1021/ic5015048
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Molecular and Electronic Structure of Cyclic Trinuclear Au(I) Carbeniate Complexes. Insight for Structure/Luminescence/Conductivity Relationships, R. N. McDouglad Jr., B. Chilukuri, H. Rabaâ, O. Elbjeirami, X. Wang, V. Nesterov, T. R. Cundari, M. A. Omary, Inorg. Chem., 2014, 53,7485 -7499.
DOI: 10.1021/ic500808q
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Iron and Chromium Complexes Containing Tridentate Chelates Based on Nacnac and Imino- and Methyl-Pyridine Components: Triggering C-C(X) Bond Formation, W. D. Morris, P. T. Wolczanski, J. Sutter, K. Meyer, T. R. Cundari, E. B. Lobkovsky, Inorg. Chem., 2014, 53,7467-7484.
DOI: 10.1021/ic500807y
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Copper(II) Anilides in sp3 C-H Amination, Jang, E.; McMullin, C. L.; Kab, M.; Meyer, K.; Cundari, T. R.; Warren, T. H. J. Am. Chem. Soc., 2014, 136, 10930-10940.
DOI: 10.1021/ja5026547
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Iridium, Rhodium and Ruthenium Catalysts for the "Aldehyde-Water Shift" Reaction, T. P. Brewster, W. C. Ou, J. C. Tran, K. I. Goldberg, S. K. Hanson, T. R. Cundari, D. M. Heinekey, ACS Catatysis, 2014, 4,3034-3038.
DOI: 10.1021/cs500843a
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The Role of Strong Electrostatic Interactions at the Dimer Interface of Human Glutathione Synthetase, M. De Jesus, B. L. Ingle, T. R. Cundari, M. E. Anderson, Protein Journal, 2014, 33, 403-409.
DOI: 10.1007/s10930-014-9573-y
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Reactivity Studies of a Three-Coordinate Nickel Complex Featuring a Terminal Imido Ligand. Carbon-Hydrogen Activation, C-N Bond Formation, and Cycloaddition Chemistry, D. J. Mindiola, R. Waterman, V. M. Iluc, S. Baldwin, T. R. Cundari, G. L. Hillhouse, Inorg. Chem., 2014, 33, 13227-13238.
DOI: 10.1021/ic5026153
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2013
Single-Electron Oxidation of N-Heterocyclic Carbene-Supported Nickel Amides Yielding Benzylic C-H Activation,
C. A. Laskowski, G. R. Morello, C. T. Saouma, T. R. Cundari, G. L. Hillhouse,
Chem. Sci. (Edge Article), 2013, 4 170-174.
DOI: 10.1039/C2SC21345A
Variable Pathways for Oxygen Atom Insertion into Metal-Carbon Bonds: The Case of Cp*W(O)2(CH2SiMe3),
J. J. Mei, K. M. Carsch, C. R. Freitag, T. B. Gunnoe, T. R. Cundari
J. Am. Chem. Soc, 2013, 135 424-435.
DOI: 10.1021/ja309755g
Metal Mediated Oxo Insertion into Platinum-Carbon Bonds: A Computational Hammett Analysis,T. M. Figg, T. R. Cundari Dalton Trans, 2013, 42 4114 - 4121.
DOI: 10.1039/C2DT31983G
Mechanism of Hydrogenolysis of an Iridium-Methyl Bond: Evidence for a Methane Complex Intermediate,
J. Campos, E. Carmona, M. Brookhart, S. Kundu, D. R. Pahls, T. R. Cundari
J. Am. Chem. Soc, 2013, 135 1217-1220.
DOI: 10.1021/ja310982v
Periodic Trends in Metal Mediated CO2 Activation,
C. Liu, T. R. Cundari, A. K. Wilson
Applications of Molecular Modeling to Challenges in Clean Energy American Chemical Society Symposium Series, G. Fitzgerald, N. Govind (Eds.), ACS: Washington, D. C., 2013, Chapter 5, pp. 67 - 88
DOI: 10.1021/bk-2013-1133.ch005
Complete Methane-to-Methanol Catalytic Cycle: A DFT Study of Oxygen Atom Transfer from N2O to late-row (M = Ni, Cu, Zn) β-diketiminate C-H Activation Catalysts,
C. M. McMullin, A. W. Pierpont, T. R. Cundari
Polyhedron (100th Anniversry of the Award of the 1913 Nobel Prize in Chemistry to Alfred Werner special issue, Invited), 2013, 52 945-956.
DOI: 10.1016/j.bbr.2011.03.031
Selective Extraction of N2 from Air by Diarylimine Iron Complexes,
E. R. Bartholomew, E. C. Volpe, P. T. Wolczanski, E. B. Lobkovsky, T. R. Cundari
J. Am. Chem. Soc., 2013, 135 3295 - 3312.
DOI: 10.1021/ja311021u
C-C Bond Formation and Related Reactions at the CNC Backbone in (smif)FeX (smif = 1,3-di-(2-pyridyl)-2-azaallyl): Dimerizations, 3+2 Cyclization, and Nucleophilic Attack; Hydrogenations and Alkyne Trimerization (X = N(TMS)2, dpma (di-(2-pyridyl-methyl)-amide)),
B. A. Frazier, P. T. Wolczanski, S. C. Bart, K. Meyer, T. R. Cundari, E. B. Lobkovsky
Inorg. Chem., 2013, 52 3511 - 3527.
DOI: 10.1021/ic302783y
Facile and Regioselective C-H Bond Activation of Aromatic Substrates by an Fe(II) Complex Involving a Spin-Forbidden Pathway,
S. E. Kalman, A. Petit, T. B. Gunnoe, D. H. Ess, T. R. Cundari, M. Sabat
Organometallics, 2013, 321797 - 1806.
DOI: 10.1021/om301219t
Pt(II) Catalyzed Ethylene Hydrophenylation: Switching Selectivity between Alkyl and Vinyl Benzene Production,
B. A. McKeown, H. E. Gonzalez, M. R. Friedfeld, A. M. Brosnahan, T. B. Gunnoe, T. R. Cundari, M. Sabat
Organometallics, 2013, 32 2857-2865.
DOI: 10.1021/om400306w
Use of [SbF6]- to Isolate Cationic Copper and Silver Adducts with More than one Ethylene on the Metal Center,
Mauro Fianchini, Charles F. Campana, Thomas R. Cundari, and H. V. Rasika Dias
Organometallics, 2013, 32 3034-3041.
DOI: 10.1021/om4002439
PtII Catalyzed Ethylene Hydrophenylation: Influence of Dipyridyl Chelate Ring Size on Catalyst Activity and Longevity,
B. A. McKeown, H. E. Gonzalez, T. B. Gunnoe, T. R. Cundari, M. Sabat
ACS Catalysis, 2013, 3 1165 - 1171.
DOI: 10.1021/cs400231f
Electronic and Charge-Transport Properties of the Au3(CH3N═COCH3)3 Crystal: A Density Functional Theory Study,
Lingyun Zhu, Veaceslav Coropceanu, Yuanping Yi, Bhaskar Chilukuri, Thomas R. Cundari, and Jean-Luc Brédas
J. Phys. Chem. Lett., 2013, 42 2186-2189.
DOI: 10.1021/jz400950v
C-H Activation by Multiply Bonded Complexes with Potentially Non-Innocent Ligands: A Computational Study,
O. A. Olatunji-Ojo, T. R. Cundari;
Inorg. Chem, 2013, 52 (14), 8106-8113.
DOI: 10.1080/14786435.2013.827801
Cooperative Carbon Capture Capabilities in Multivariate MOFs Decorated with Amino Acid Side Chains: A Computational Study,
M. L. Drummond, T. R. Cundari, A. K. Wilson
J. Phys. Chem. C, 2013, 117 14717-14722.
DOI: 10.1021/jp4053538
Computational Study of Carbon-Hydrogen Bond Deprotonation by Alkali Metal Superbases,
Pardue, D. B., Gustafson, S. J., Periana, R. A., Ess, D. H., Cundari, T. R.
Comp. Theor. Chem. , 2013, 1019, 85-93.
DOI: 10.1016/j.comptc.2013.06.041
Computational Hammett Analysis of Redox Based Oxy-Insertion by Pt(II) Complexes,
T. M. Figg, T. R. Cundari,
Dalton Trans. (Crabtree Special Issue) (Invited), 2012, 42 4114-4121.
DOI: 10.1039/C2DT31983G
Lewis Bases Trigger Intramolecular CH-Bond Activation: (silox)2W=NtBu <=> (silox)((η2-O,C-OSitBu2CMe2CH2)HW=NtBu (silox = OSitBu3),
M. Marshak, D. C. Rosenfeld, W.D. Morris, P. T. Wolczanski, E. B. Lobkovsky, T. R. Cundari
Eur. J. Inorg. Chem. (Invited), 2013, 22-23 4056 - 4067.
DOI: 10.1002/ejic.201300234
Pt(II) and Rh(III) Hydrocarbyl Complexes Bearing Coordinated Oxygen Atom Delivery Reagents,
J. R. Webb, T. M. Figg, B. M. Otten, T. B. Gunnoe, T. R. Cundari, M. Sabat
Eur. J. Inorg. Chem, 2013, 25 4515-4525.
DOI: 10.1002/ejic.201300434
Spin Crossover during β-hydride Elimination in High-spin Iron(II) and Cobalt(II) Alkyl Complexes;,
S. M. Bellows, T. R. Cundari, P. L. Holland,
Organometallics, 2013, 32 4741-4851.
DOI: 10.1021/om400325x
Structure and Bonding of Palladium Oxos as Possible Intermediates in Metal–Carbon Oxy Insertion Reactions,
T. M. Figg, G. Schoendorff, B. Chiulukuri, T. R. Cundari,
Organometallics, 2013, 32 4993-4996.
DOI: 10.1021/om400290r
Chemical Bonds Involving d-Orbitals,
T. R. Cundari,
Chem. Commun. (invited) , 2013, 49 9521-9525.
DOI: 10.1039/c3cc45204b
Methane C—H Bond Activation by “Naked” Alkali Metal Imidyl and Alkaline Earth Metal Imide Complexes. The Role of Ligand Spin and Nucleophilicity,
B. M. Prince, T. R. Cundari,
J. Phys. Chem. A , 2013, 49 9245 - 9251.
DOI: 10.1021/jp404951e
Silver(I) Complexes of Tris(pyrazolyl)borate Ligands Bearing Six Trifluoromethyl and Three Additional Electron-Withdrawing Substituents,
N. B. Jayaratna, D. B. Pardue, M. Yousufuddin, K. G. Thakur, T. R. Cundari, H. V. R. Dias
J. Chem. Soc., Dalton, 2013, 42, 15399-15410.
DOI: 10.1039/c3dt52152d
Gold mediated expulsion of dinitrogen from organic azides,
C. Dash, M. Yousufuddin, T. R. Cundari, H. V. R. Dias
J. Am. Chem. Soc. , 2013, 135 15479 – 15488.
DOI: 10.1021/ja406027x
Activation of Carbon–Hydrogen Bonds by 1,2-CH-addition Across Metal–Heteroatom Bonds,
J. R. Webb, S. A. Burgess, T. R. Cundari, T. B. Gunnoe,
Dalton Trans. (Perspective) (Invited) , 2013, 42 16646 - 16665.
DOI: 10.1039/C3DT52164H
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2012
Reaction of CuI with Dialkylperoxides: CuII-alkoxides, Alkoxy Radicals and C-H Etherification ,
R. T. Gephart III, C. L. McMullin, N. Sapiezynski, E. S. Jang, M. J. B. Aguila, T. R. Cundari, T. H. Warren
J. Am. Chem. Soc., 2012, 134 17350-17353.
DOI: 10.1021/ja3053688
The Nature of Protein-CO2 Interactions as Elucidated via Molecular Dynamics,
M. L. Drummond, A. K. Wilson, and T. R. Cundari,
J. Phys. Chem. B, 2012, 11611578-11593.
DOI: 10.1021/jp304770h
Catalytic Hydroarylation of Olefins Using TpRu(L)(NCMe)Ph (L = 2,6,7-Trioxa-1-phosphabicyclo[2,2,1]heptane): Comparison to TpRu(L')(NCMe)Ph Systems [L' = CO, PMe3, P(pyr)3 or P(OCH2)3CEt)],
E. E. Joslin, T. B. Gunnoe, M. Sabat, C. L. McMullin, T. R. Cundari, W. H. Myers,
Organometallics, 2012, 31 6851-6860.
DOI: 10.1021/om300676e
A Biomimetic Pathway for Vanadium-Catalyzed Aerobic Oxidation of Alcohols: Evidence for a Base-Assisted Dehydrogenation Mechanism,
B. N. Wigington, S. K Hanson, M. L. Drummond, T. R. Cundari, D. L. Thorn, S. L. Scott,
Chem. Eur. J., 2012, 18 14981 - 14988.
DOI: chem.201202499
Reductive Elimination of Alkylamines from Low-Valent Palladium (II) Alkyl-Amido Complexes,
P. S. Hanley, S. L. Marquard, T. R. Cundari, J. F. Hartwig,
J. Am. Chem. Soc., 2012, 134 15281–15284.
DOI: 10.1021/ja307558x
Intramolecular Hydroalkoxylation and Hydroamination of Alkynes Catalyzed by Cu(I) Complexes,
S. A. Delp, J. Uddin, N. A. Cochrane, T. B. Gunnoe, T. R. Cundari, M. Sabat,
ACS Catalysis, 2012, 2 2182-2193.
DOI: 10.1021/cs300544w
Flavin-catalyzed Insertion of Oxygen into Rhenium-Methyl Bonds,
M. J. Pouy, E. M. Milczek, T. B. Gunnoe, T. M. Figg, B. M. Prince, B. M. Otten, T. R. Cundari,
J. Am. Chem. Soc., 2012, 134 (31) 12920-12923.
DOI: 10.1021/ja3054139
Complete Methane-toMethanol Catalytic Cycle: A DFT Study of Oxygen Atom Transfer from N2O to late-row (M = Ni, Cu, Zn) β-diketiminate C-H Activation Catalysts,
C. L. McMullin, A. W. Pierpont, T. R. Cundari,
Polyhedron, 2012, In Press. (Special Werner Issue). (invited).
DOI:10.1016/j.poly.2012.07.019
Synthetic Approaches to (smif)2Ti (smif = 1,3-di-(2-pyridyl)-2-azallyl) Reveal Redox Non-Innocence and C-C Bond-Formation,
B. A. Frazier, P. T. Wolczanski, I. Keresztes, S. DeBeer, E. B. Lobkovsky, A. W. Pierpont, T. R. Cundari,
Inorg. Chem., 2012, 51 8177-8186.
DOI:10.1021/ic300590t
A Mechanistic Study of Oxy-insertion into Nickel-Carbon Bonds with Nitrous Oxide,
T. M. Figg, T. R. Cundari,
Inorg. Chem., 2012, 31 (14) 4998-5004.
DOI: 10.1021/om300270x
The Role of Iron-β-diketiminate Fragments and Potassium Promoters in N2 Fixation,
T. M. Figg, P. L. Holland, T. R. Cundari,
Inorg. Chem., 2012, 51 (14) 7546-7550.
DOI: 10.1021/ic300150u
Protein-Based Carbon Capture: Progress and Potential,
M. L. Drummond, T. R. Cundari, A. K. Wilson,
Greenhouse Gas. Sci. Tech., 2012, in press. (perspective). (invited).
DOI: 10.1002/ghg.1287
C-H functionalization Reactivity of a Nickel-imide,
S. Wiese, J. L. McAfee, D. R. Pahls, C. L. McMullin, T. R. Cundari, T. H. Warren,
J. Am. Chem. Soc., 2012, 134 (24) 10114-10121.
DOI: 10.1021/ja302149k
DFT Modeling of a Methane-to-Methanol Catalytic Cycle via Group 6 Organometallics. The Role of Metal in Determining the Mode of C-H Activation,
K. M. Carsch, T. R. Cundari,
Comp. Theo. Chem., 2012, 980, 133-137.
DOI: 10.1016/j.comptc.2011.11.039
Surface interactions of Au(I) cyclo timer with high and low work function electrode metals,
B. Chilukuri, T. R. Cundari,
Surface Science, 2012, 606, 1100-1107.
DOI: 10.1016/j.susc.2012.03.007
The Importance of Secondary Structure Interactions in CO2-Protein Binding Patterns,
M. L. Drummond, A. K. Wilson, T. R. Cundari,
J. Mol. Model., 2012 18, 2527-2541.
DOI: 10.1007/s00894-011-1276-0
Coordination Chemistry of 4-methyl-2,6,7-trioxa-1-phosphabicyclo[2,2,1]heptane: Preparation and Characterization of Ru(II) Complexes,
E. E. Joslin, T. B. Gunnoe, M. Sabat, C. L. McMullin, T. R. Cundari, W. H. Myers,
Inorg. Chem., 2012, 51 (8), 4791-4801.
DOI: 10.1021/ic300109b
Carbon Dioxide Migration Pathways in Proteins,
M. L. Drummond, A. K. Wilson, T. R. Cundari,
J. Phys. Chem. Lett., 2012, 3,830-833.
DOI: 10.1021/jz3001085
CO2 Reduction on Transition Metal (Fe, Co, Ni, and Cu) Surfaces: In Comparison with Homogeneous Catalysis,
C. Liu, T. R. Cundari, A. K. Wilson,
J. Phys. Chem. C, 2012, 116 (9), 5681-5688.
DOI: 10.1021/jp210480c
DFT Study of Methane C—H Activation by PtII-N-Heterocyclic Carbene Complexes. The Importance of Having the Ligands in the Right Place at the Right Time,
B. P. Prince, T. R. Cundari,
Organometallics, 2012, 31, 1042–1048.
DOI: 10.1021/om201114d
Thermal Conduction Analysis of Layered Functionally Graded Materials,
O. A. Olatunji-Ojo, S. K. S. Boetcher, T. R. Cundari,
Comp. Mat. Sci., 2012, 54 329-335.
DOI: 10.1061/jcommatsci.2011.10.006
Carbon–Oxygen Bond Formation via Organometallic Baeyer–Villiger Transformations: A Computational Study on the Impact of Metal Identity,
T. M. Figg, J. R. Webb, T. B. Gunoe, T. R. Cundari,
J. Am. Chem. Soc., 2012, 134 (4), 2332-2339.
DOI: 10.1021/ja2102778
A Computational Comparison of Ni(II) and Pt(II) Hydrido-tris(pyrazolyl)borate Supported Hydroarylation Catalysis,
T. R. Cundari, H. E. Gonzalez,
J. Mol. Cat. A, 2012, 353-354, 1-6.
DOI: 10.1016/j.molcata.2011.11.007
DFT Study of Group 8 Catalysts for the Hydroarylation of Olefins: Influence of Ancillary Ligands and Metal Identity,
G. R. Morello, T. R. Cundari, T. B. Gunnoe,
J. Organomet. Chem., 2012, 697 (1), 15-22.
DOI: 10.1016/j.organchem.2011.09.019
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2011
Mechanistic Studies of Ethylene Hydrophenylation Catalyzed by Bipyridyl Pt(II) Complexes,
B. A. McKeown, H. E. Gonzalez, M. R. Friedfeld, T. B. Gunnoe, T. R. Cundari, M. Sabat,
J. Am. Chem. Soc., 2011, 133 (47), 19131-19152.
DOI: 10.1021/ja206064v
Dinitrogen Activation by Low-Coordinate Transition Metal Complexes,
A. W. Pierpont, T. R. Cundari,
J. Coord. Chem., 2011, 64, 18, 3123-3135.
DOI: 10.1080/00958972.2011.616586
Reaction Mechanism of the Reverse Water-gas Shift Reaction Using First-row Middle Transition Metal Catalysts L'M(M: Fe, Mn, Co): A Computational Study,
C. Liu, T. R. Cundari, A. K. Wilson,
Inorg. Chem., 2011, 50, (18), 8782-8789.
DOI: 10.1021/ic200602v
DFT Study of the Reactivity of Methane and Dioxygen with d10-L2M Complexes,
T. R. Cundari, B. M. Prince,
J. Organomet. Chem., 2011, 696 (25), 3982-3986.
DOI: 10.1016/j.jorganchem.2011.06.015
A First-principles Study of Diatomic NiAl: Ground State, Structure, and Spectroscopic Constants,
T. R. Cundari, S. S. Janardan, O. Olatunji-Ojo, B. R. Wilson,
Intern. J. Quantum Chem., 2011, 111, 4303-4308.
DOI: 10.1002/qua.22962
A Masked Two-Coordinate Cobalt(I) Complex That Activates C-F Bonds,
Thomas R. Dugan, Xianru Sun, Olayinka Olatunji-Ojo, Thomas R. Cundari, Elena V. Rybak-Akimova, and Patrick L. Holland,
J. Am. Chem. Soc., 2011, 133, 12418-12421.
DOI: 10.1021/ja2052914
Aspartate 458 of Human Glutathione Synthetase is Important for Cooperativity and Active Site Structure,
T. Brown, M. L. Drummond, S. Barelier, A. Dinescu, S. Hernandez, A. S. Crutchfield, K. D. Slavens, T. R. Cundari, M. E. Anderson,
Biochem. Biophys. Res. Comm., 2011, 411, 536-542.
DOI: 10.1016/j.bbrc.2011.06.166
Non-Redox Oxy-Insertion via Organometallic Baeyer-Villiger Transformations: A Computational Hammett Study of Platinum(II) Complexes,
T. M. Figg, T. R. Cundari, T. B. Gunnoe,
Organometallics, 2011, 30, 3779-3785.
DOI: 10.1021/om200258d
Valine 44 and Valine 45 of Human Glutathione Synthetase are Key for Subunit Stability and Negative Cooperativity,
K. D. Slavens, T. R. Brown, K. A. Barakat, T. R. Cundari, M E. Anderson,
Biochem. Biophys. Res. Comm., 2011, 410, 597-601.
DOI: 10.1016/j.bbrc.2011.06.034
Selectivity and Mechanism of Hydrogen Atom Transfer By an Isolable Imidoiron(III) Complex,
R. E. Cowley, N. A. Eckert, T. R. Cundari, T. Figg, S. Vaddadi, P. L. Holland,
J. Am. Chem. Soc., 2011, 133, 9797-9811.
DOI: 10.1021/ja2005303
Pt(II) and Pt(IV) Amido, Aryloxide and Hydrocarbyl Complexes: Synthesis, Characterization, and Reaction with Dihydrogen and Substrates that Possess C-H Bonds,
J. R. Webb, C. Munro-Leighton, A. W. Pierpont, J. T. Gurkin, T. Brent Gunnoe, T. R. Cundari, M. Sabat, J. L. Petersen, P. D. Boyle,
Inorg. Chem., 2011, 50, 4195-4211. (Cover article)
DOI: 10.1021/ic200153n
Carbon Dioxide Reduction by Early Metal Compounds: A Propensity for Oxygen Atom Transfer,
V. A. Williams, D. R. Manke, P. T. Wolczanski, T. R. Cundari,
Inorg. Chim. Acta, 2011, 369, 203-214.
DOI: doi:10.1016/j.ica.2010.12.045
Modeling the Deposition of Metal Atoms on a p-Type Organometallic Conductor: Implications for Stability and Electron Transfer,
B. Chilukuri, T. R. Cundari,
J. Phys. Chem. C, 2011, 115, 5997-6003.
DOI: 10.1021/jp111337r
A Two-Coordinate Nickel Imido Complex that Effects C-H Activation,
C A. Laskowski, A. J. M. Miller, G. L. Hillhouse, T. R. Cundari,
J. Am. Chem. Soc., 2011, 133, 771-773.
DOI: 10.1021/ja1101213
Synthesis and Characterization of (smif)2Mn (n = 0, M = V, Cr, Mn, Fe, Co, Ni, Ru; n = +1, M = Cr, Mn, Co, Rh, Ir; smif = 1,3-(2-pyridyl)-2-azaallyl),
B. A. Frazier, E. R. Bartholomew, P. T. Wolczanski, S. DeBeer, M. Santiago-Berrios, E. B. Lobkovsky, S. C. Doucette, S. Mossin, K. Meyer, T. R. Cundari
Inorg. Chem., 2011, 50, 12414-12436.
DOI: 10.1021/ic200376f
Well-defined Copper(I) Amido Complex and Aryl Iodides Reacting to Form Aryl Amines,
Samuel A. Delp, Laurel A. Goj, Colleen Munro-Leighton, Mark J. Pouy, John P. Lee, T. Brent Gunnoe, Thomas R. Cundari and Jeffrey L. Petersen,
Organometallics , 2011, 30, 55-57.
DOI: 10.1021/om101084e
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2010
Ligand Lone-Pair Influence on Hydrocarbon C-H Activation: A Computational Perspective,
D. H. Ess, T. B. Gunnoe, T. R. Cundari, W. A. Goddard III, R. A. Periana, T. J. Meyer,
Organometallics, 2010, 29, 24, 6801-6815.
DOI: 10.1021/om100974q
Catalytic C-H Amination with Unactivated Amines via Copper(II) Amides,
S. Wiese, Y. M. Badiei, S. Mossin, R. T. Gephard, M. M. Melzer, M. S. Varonka, K. Meyer, T. R. Cundari, T. H. Warren,
Angew. Chem. Int. Ed., 2010, 122, 58, 9034-9039.
DOI: 10.1002/ange.201003676
First-principle Study of Structure and Stability of Nickel Carbides,
Josh S. Gibson, Jamal Uddin, Thomas R. Cundari, Nelli K. Bodiford, and Angela K. Wilson,
J. Phys. Condensed Matter, 2010, 22, 445503/1-7.
DOI: 10.1088/0953-8984/22/44/445503
Structure and Dynamics of the Glycine Triad in Human Glutathione Synthetase,
M. E. Anderson, T. R. Cundari, S. Barelier, K. Slavens, T. Brown, A. Dinescu,
Biochem. Biophys. Res. Comm., 2010, 400, 511-516.
DOI: 10.1016/j.bbrc.2010.08.081
Pnictogen-Hydride Activation by (silox)3Ta (silox = tBu3SiO); Attempts to Circumvent the Constraints of Orbital Symmetry in N2 Activation,
E. B. Hulley, J. Bonanno, P. Wolczanski, T. Cundari, E. Lobkovsky,
Inorg. Chem., 2010, 49, 8524-8544.
DOI: 10.1021/ic101147x
Three-Coordinate Terminal Imidoiron(III) Complexes: Structure, Spectroscopy, and Mechanism of Formation,
R. E. Cowley, N. A. Eckert, N. J. DeYonker, C. Flaschenriem, T. R. Cundari, S. DeBeer George, E. Bill, P. L. Holland,
Inorg. Chem., 2010, 49, 6172-6187.
DOI: 10.1021/ic100846b
Theoretical Studies on the Catalysis of the Reverse Water Gas Shift Reaction Using First-row Transition Metal β-diketiminato Complexes,
C. Liu, L. Munjanja, T. R. Cundari, A. K. Wilson,
J. Phys. Chem. A, 2010, 114, 6207-6216.
DOI: 10.1021/jp911616y
Copper-Catalyzed Phosphinidene Transfer to Ethylene, Acetylene and Carbon Monoxide: A Computational Study,
M. J. Amme, A. B. Kazi, T. R. Cundari,
International Journal of Quantum Chemistry, 2010, 110, 1702-1711.
DOI: 10.1002/qua.22297
Computational and Experimental Studies of Methyl Group Exchange Between Palladium(II) Centers,
M. S. Remy, T. R. Cundari, M. S. Sanford,
Organometallics, 2010, 29, 1522-1525.
DOI: 10.1021/om901039u
Net Hydrogenation of Pt-NHPh Bond Is Catalyzed by Elemental Pt,
J. R. Webb, A. W. Pierpont, C. Munro-Leighton, T. B. Gunnoe, T. R. Cundari, P. D. Boyle,
J. Am. Chem. Soc., 2010, 132, 4520-4521.
DOI: 10.1021/ja9102309
Modified Embedded Atoms Method (MEAM) Study of the Mechanical Properties of Carbon Nanotube Reinforced Nickel Composites,
J. Uddin, T. R. Cundari, A. K. Wilson, S. G. Srinivasan, M. I. Baskes,
Phys. Rev. B, 2010, 81, 104103/1-12.
DOI: 10.1103/PhysRevB.81.104103
Computational Study of Methane C-H Activation with First-Row Late Transition Metal (M: Fe, Co, Ni) LnM=E Catalysts,
T. R. Cundari, A. W. Pierpont,
Inorg. Chem., 2010, 49, 2038-2046.
DOI: 10.1021/ic901250z
Determination of the Active Site of Sphingomonas chlorophenolica 2,6-dichloro-p-hydroquinone dioxygenase (PcpA),
T. E. Machonkin, P. L. Holland, K. N. Smith, J. S. Liberman, A. Dinescu, T. R. Cundari, S. S. Rocks,
J. Biol. Inorg. Chem., 2010, 15, 291-301.
DOI: 10.1007/s00775-009-0602-9
Towards Greener Carbon Capture Technologies: A Pharmacophore-Based Approach to Predict CO2 Binding Sites in Proteins,
M. L. Drummond, T. R. Cundari, A. K. Wilson,
Energy & Fuels, 2010, 24, 1464-1470.
DOI: 10.1021/ef901132v
Periodic and Molecular Modeling Study of Donor-Acceptor Interactions in (dbbpy)Pt(tdt)•(TENF) and [Pt(dbbpy)(tdt)]2•(TENF),
B. Chilukuri, Rabaâ, T. R. Cundari, J. M. Hudson, M. A. Omary, C. Minot,
Organometallics, 2010, 29, 795-800.
DOI: 10.1021/om900676m
Palladium-Catalyzed C-H Activation/C-N Bond Formation Reactions: DFT Study of Reaction Mechanisms and Reactive Intermediates,
Z. Ke, T. R. Cundari,
Organometallics, 2010, 29, 821-834.
DOI: 10.1021/om900895t
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2009
The correlation consistent Composite Approach (ccCA): Efficient and pan-periodic Kinetics and Thermodynamics,
T. R. Cundari, N. J. DeYonker, A. K. Wilson,
Advances in the Theory of Atomic and Molecular Systems Conceptual and Computational Advances in Quantum Chemistry, Springer, 2009, 19, 197-224.
DOI: 10.1007/978-90-481-2596-8_9
Activation of Carbon-Hydrogen and Hydrogen-Hydrogen Bonds by Copper-Nitrenes. A Comparison of Density Functional Theory and Composite Ab Initio Methods,
S. Tekarli, T. R. Cundari,
J. Comp. Theor. Chem., 2009, 5, 2959-2966.
DOI: 10.1021/ct900277m
CO2-formatics: How Do Proteins Bind Carbon Dioxide?,
T. R. Cundari, A. K. Wilson, M. L. Drummond, H. E. Gonzalez, K. R. Jorgensen, S. Payne, J. Braunfeld, M. De Jesus, V. M. Johnson,
J. Chem. Info. Model., 2009, 49, 2111-2115.
DOI: 10.1021/ja904370h
Group-Transfer Reactions of Nickel-Carbene and -Nitrene Complexes with Organoazides and Nitrous Oxide that Form New C=N, C=O, and N=N Bonds,
N. D. Harrold, R. Waterman, G. L. Hillhouse, T. R. Cundari,
J. Am. Chem. Soc., 2009, 131, 12872-12873.
DOI: 10.1021/ja904370h
Molecular DFT Structure and Packing Effect of Thiodipropionic and Dithiodiglycolic Acids and Salts,
H. Rabaâ, A. Ennaciri, T. R. Cundari, Mohammad A. Omary, C. Fan,
Journal of Molecular Structure: THEOCHEM, 2009, 911, 52-57.
DOI: 10.1016/j.theochem.2009.06.038
A Computational Study of Metal-Mediated Decomposition of Nitrene Transfer Reagents,
T. R. Cundari, G. R. Morello,
J. Org. Chem., 2009, 74, 5711-5714.
DOI: 10.1021/jo900941u
Performance of Density Functional Theory for 3d Transition Metals-Containing Complexes: Utilization of the Correlation Consistent Basis Sets,
S. Tekarli, M. L. Drummond, T. G. Williams, T. R. Cundari, A. K. Wilson,
J. Phys. Chem., 2009, 113, 8607-8614.
DOI: 10.1021/jp811503v
Cobalt-Dinitrogen Complexes With Weakened N-N Bonds,
K. Ding, A. W. Pierpont, W. W. Brennessel, G. Lukat-Rodgers, K. R. Rodgers, T. R. Cundari, P. L. Holland,
J. Am. Chem. Soc., 2009, 131, 9471-9472.
DOI: 10.1021/ja808783u
Accurate Thermochemistry for Transition Metal Complexes from First-Principles Calculations,
N. J. DeYonker, T. G. Williams, A. E. Imel, T. R. Cundari, A. K. Wilson,
J. Chem. Phys., 2009, 131, 024106.
DOI: 10.1063/1.3160667
Towards the Intrinsic Error of the correlation consistent Composite Approach (ccCA),
N. J. DeYonker, B. R. Wilson, T. G. Williams, A. W. Pierpont, T. R. Cundari, A. K. Wilson,
Mol. Phys., 2009, 107, 1107-1121.
DOI: 10.1080/00268970902744359
Combined Tight Binding/DFT Investigation of the Electronic Structure of Triimine-Platinum(II)/TCNQ Extended Stacks: Theoretical Prediction of Metallic Behavior,
H. Rabaâ, T. R. Cundari, M. A. Omary,
Can. J. Chem., 2009, 87, 775-783.
DOI: 10.1139/v08-175
The Enthalpy of Formation of the Cyclohexadienyl Radical and the C-H Bond Enthalpy of 1,4-Cyclohexadiene: An Experimental and Computational Re-evaluation,
P. Marshall, E. C. Garrett, N. J. DeYonker, A. K. Wilson, T. R. Cundari,
J. Phys. Chem. A, 2009, 113, 6955-6963.
DOI: 10.1021/jp901314y
Ru(II) Catalysts Supported by Hydrido-tris(pyrazolyl)borate for the Hydroarylation of Olefins: Reaction Scope, Mechanistic Studies and Guides for the Development of Improved Catalysts,
N. A. Foley, J. P. Lee, Z. Ke, T. B. Gunnoe, T. R. Cundari,
Acc. Chem. Res., 2009, 42, 585-597.
DOI: 10.1021/ar800183j
Combined Experimental and Computational Study of W(II), Ru(II), Pt(IV), and Cu(I) Amine and Amido Complexes Using 15N NMR Spectroscopy,
S. A. Delp, C. Munro-Leighton, N. M. Alsop, T. B. Gunnoe, T. R. Cundari, C. Khosla, J. L. Templeton,
J. Organomet. Chem., 2009, 694, 1549-1556.
DOI: 10.1016/j.jorganchem.2009.01.006
Unusual Electronic Features and Reactivity of the Dipyridylazaallyl Ligand: Characterization of (smif)2M (M = Fe, Co, Co+, Ni; smif = {(2-py)CH}2N) and [(TMS)2NFe]2(smif)2,
B. A. Frazier, P. T. Wolczanski, E. B. Lobkovsky, T. R. Cundari,
J. Am. Chem. Soc., 2009, 131, 3428-3429.
DOI: 10.1021/ja8089747
A Non-Classical Copper Carbonyl on a Tri-alkene Hydrocarbon Support,
M. Fianchini, T. R. Cundari, N. J. DeYonker, H. V. R. Dias,
Dalton Trans., 2009, 2085-2087.
DOI: 10.1039/B902678A
Six-, Five- and Four-Coordinate Ruthenium(II) Hydride Complexes Supported by N-Heterocyclic Carbene Ligands: Synthesis, Characterization, Fundamental Reactivity and Catalytic Hydrogenation of Olefins, Aldehydes and Ketones,
J. P. Lee, Z. Ke, M. A. Ramirez, T. B. Gunnoe, T. R. Cundari, P. D. Boyle, J. L. Petersen,
Organometallics, 2009, 28, 1758-1775.
DOI: 10.1021/om801111c
Coinage Metal-Ethylene Complexes Supported by Tris(pyrazolyl)borates: A Computational Study,
A. B. Kazi, H. V. Raiska Dias, S. M. Tekarli, G. R. Morello, T. R. Cundari,
Organometallics, 2009, 28, 1826-1831.
DOI: 10.1021/om8010454
Luminescence, Structural, and Bonding Trends upon Varying the Halogen in Isostructural Aurophilic Dimers,
O. Elbjeirami, M. A. Gonser, T. R. Cundari, M. A. Omary, B. N. Stewart, A. E. Bruce, M. R. M. Bruce,
Dalton Trans., 2009, 1522-1533.
DOI: 10.1039/B813875C
Arylpalladium Phosphonate Complexes as Reactive Intermediates in Phosphorus-Carbon Bond Forming Reactions,
M. C. Kohler, T. V. Grimes, X. Wang, T. R. Cundari, R. A. Stockland Jr.,
Organometallics, 2009, 28, 1193-1201.
DOI: 10.1021/om800906m
Sandwiched Sodium and Half-sandwiched Copper Carbonyl Complexes Featuring Polyfluorinated Tris(triazolyl)borate [HB(3,5-(CF3)2Tz)3]-,
X. Kou, J. Wu, T. R. Cundari, H. V. Rasika Dias,
Dalton Trans, 2009, 915-917.
DOI: 10.1039/B819463G
Redox-Activation of Alkene Ligands in Platinum Complexes with Noninnocent Ligands,
J. L. Boyer, T. R. Cundari, N. J. DeYonker, T. B. Rauchfuss, S. R. Wilson,
Inorg. Chem., 2009, 48, 638-645.
DOI: 10.1021/ic8017248
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2008
Copper Nitrenes in Catalytic C-H Amination,
Y. M. Badiei, A. Dinescu, X. Dai, R. M. Palomino, F. Heinemann, T. R. Cundari, T. H. Warren,
Angew. Chem., Int. Ed., 2008, 47, 9961-9964.
DOI: 10.1002/anie.200804304
Four-Coordinate Mo(II) as (silox)2Mo(PMe3)2 and its W(IV) Congener (silox)2HW(η2-CH2PMe2)(PMe3) (silox = tBu3SiO),
D. S. Kuiper, P. T. Wolczanski, E. B. Lobkovsky, T. R. Cundari,
Inorg. Chem., 2008, 47, 10541-10553.
DOI: 10.1021/ic8011958
Bonding and Structure of Copper-Nitrenes,
T. R. Cundari, A. Kazi, A. Dinescu,
Inorg. Chem., 2008, 47, 10067-10072.
DOI: 10.1021/ic801337f
Catalytic Tuning of Phosphinoethane Ligands for Improved C-H Activation,
T. R. Cundari, S. Vaddadi O. C. Jimenez-Halla, G. R. Morello,
J. Am. Chem. Soc., 2008, 130, 13051-13058.
DOI: 10.1021/ja803176j
Low Coordinate, Monomeric Molybdenum and Tungsten(III) Complexes: Structure, Reactivity and Calculational Studies of (silox)3ML (M = Mo, W; L = PMe3, CO; silox = tBu3SiO),
D. S. Kuiper, P. T. Wolczanski, E. B. Lobkovsky, T. R. Cundari,
J. Am. Chem. Soc., 2008, 130, 12931-12943.
DOI: 10.1021/ja802706u
Molybdenum and Tungsten Structural Differences 6 are Dependent on ndz2/(n+1)s Mixing: Comparisons of (silox)3MX/R (M = Mo, W; silox = tBu3SiO),
D. S. Kuiper, R. E. Douthwaite, A. R. Mayol, P. T. Wolczanski, E. B. Lobkovsky, T. R. Cundari, O. P. Lam, K. Meyer,
Inorg. Chem., 2008, 47, 7139-7153.
DOI: 10.1021/ic800139c
Aromatic C-H Activation and Catalytic Hydrophenylation of Ethylene by TpRu{P(OCH2)3CEt}(NCMe)Ph,
N. A. Foley, Z. Ke, T. B. Gunnoe, T. R. Cundari, J. L. Petersen,
Organometallics, 2008, 27, 3007-3017.
DOI: 10.1021/om800275b
The Reactivity Patterns of Low-Coordinate Iron Hydride Complexes,
Y. Yu, A. R. Sadique, J. M. Smith, T. R. Dugan, T. R. Cundari, W. W. Brennessel, C. J. Flaschenriem, E. Bill, P. L. Holland,
J. Am. Chem. Soc., 2008, 130, 6624-6638.
DOI: 10.1021/ja710669w
Application of the correlation consistent Composite Approach (ccCA) to third row (Ga – Kr) molecules,
Nathan J. DeYonker, Benjamin J. Mintz, Thomas R. Cundari, Angela K. Wilson,
J. Chem. Theor. Comp., 2008, 4, 328-334.
DOI: 10.1021/ct7002463
Olefin Substitution in (silox)3M(olefin) (silox = tBu3SiO; M = Nb, Ta): The Role of Density of States in 2nd vs. 3rd Row Transition Metal Reactivity,
K. F. Hirsekorn, E. B. Hulley, P. T. Wolczanski, T. R. Cundari,
J. Am. Chem. Soc., 2008, 130, 1183-1196.
DOI: 10.1021/ja074972j
Rational Design of Macrometallocyclic Trinuclear Complexes with Superior π Acidity and Basicity,
S. M. Tekarli, T. R. Cundari, M. A. Omary,
J. Am. Chem. Soc., 2008, 130, 1669-1675.
DOI: 10.1021/ja076527u
Activation of sp3 Carbon-Hydrogen Bonds by a Ru(II) Complex and Subsequent Metal-Mediated C-C and C-N Bond Formation,
N. A. Foley, T. B. Gunnoe, T. R. Cundari, P. D. Boyle, J. L. Petersen,
Angew. Chem., Int. Ed., 2008, 47, 726-730.
DOI: 10.1002/ange.200704614
Synthesis and characterization of the first gold(I)-tris(ethylene) complex: [Au(C2H4)3][SbF6],
H. V. R. Dias, M. Fianchini, T. R. Cundari, C. F. Campana,
Angew. Chem., Int. Ed., 2008, 47, 556-559.
DOI: 10.1002/ange.200703515
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2007
Combined Experimental and Computational Studies on the Nature of Aromatic C-H Activation by Octahedral Ru(II) Complexes: Evidence for σ-Bond Metathesis from Hammett Studies,
N. J. DeYonker, N. A. Foley, T. R. Cundari, T. B. Gunnoe, J. L. Petersen,
Organometallics, 2007, 26, 6604-6611.
DOI: 10.1021/om7009057
Synthesis and Reactivity of [(silox)2Mo=NR]2Hg: Unusual Thermal Stability and Ready Nucleophilic Cleavage Rationalized by Electronic Factors,
D. C. Rosenfeld, K. Barakat, C. Buda, P. T. Wolczanski, T. R. Cundari,
Inorg. Chem., 2007, 46, 9715-9735.
DOI: 10.1021/ic7010953
Quantitative Computational Thermochemistry of Transition Metal Complexes,
T. R. Cundari, N. J. DeYonker, K. A. Peterson, G. Steyl, A. K. Wilson,
J. Phys. Chem. A, 2007, 111, 11269-11277.
DOI: 10.1021/jp0715023
Performance of the correlation-consistent Composite Approach (ccCA) for transition states: A comparison to G3B theory,
T. V. Grimes, T. R. Cundari, A. K. Wilson, N. J. DeYonker,
J. Chem. Phys., 2007, 127, 154117/1-8.
DOI: 10.1063/1.2790011
Computational s-block thermochemistry with the correlation consistent Composite Approach and G3,
N. J. DeYonker, D. S. Ho, A. K. Wilson, T. R. Cundari,
J. Phys. Chem. A, 2007, 111, 10776-10780.
DOI: 10.1021/jp0736241
Combined Experimental and Computational of TpRu{P(pyr)3}(NCMe)Me (pyr = N-pyrrolyl): Inter- and Intramolecular Activation of C-H Bonds and the Impact of Sterics on Catalytic Hydroarylation of Olefins,
N. A. Foley, M. Lail, T. B. Gunnoe, T. R. Cundari, P. D. Boyle, J. L. Petersen,
Organometallics, 2007, 26, 5507-5516.
DOI: 10.1021/om700666y
Activation of Carbon-Hydrogen Bonds via 1,2-Addition across M-X (X = OH or NH2) Bonds of d6 Transition Metals as a Potential Key Step in Hydrocarbon Functionalization: A Computational Study,
T. R. Cundari, T. V. Grimes, T. B. Gunnoe,
J. Am. Chem. Soc., 2007, 129, 13172-13182.
DOI: 10.1021/ja074125g
Computational Study of Methane Functionalization by a Multiply Bonded, Ni-bis(Phosphine) Complex,
T. R. Cundari, A. W. Pierpont, S. Vaddadi,
J. Organomet. Chem., 2007, 692, 4551-4559.
DOI: 10.1016/j.jorganchem.2007.05.042
Comparative Reactivity of TpRu(L)(NCMe)Ph (L = CO or PMe3): Impact of Ancillary Ligand L on Activation of Carbon-Hydrogen Bonds including Catalytic Hydroarylation and Hydrovinylation/Oligomerization of Ethylene,
N. A. Foley, M. Lail, J. P. Lee, T. B. Gunnoe, T. R. Cundari, J. L. Petersen,
J. Am. Chem. Soc., 2007, 129, 6765-6781.
DOI: 10.1021/ja068542p
Reactivity of TpRu(L)(NCMe)R (L = CO, PMe3; R = Me, Ph) Systems with Isonitriles: Experimental and Computational Studies Toward the Intra- and Intermolecular Hydroarylation of Isonitriles,
J. P. Lee, J. - O. C. Jimenez-Halla, T. R. Cundari, T. B. Gunnoe,
J. Organomet. Chem., 2007, 692, 2175-2186.
DOI: 10.1016/j.jorganchem.2007.01.037
Catalytic Loop Motion in Human Glutathione Synthetase. A Molecular Modeling Approach,
A. Dinescu, M. E. Anderson, T. R. Cundari,
Biochem. Biophys. Res. Comm., 2007, 353, 450-456.
DOI: 10.1016/j.bbrc.2006.12.050
Catalytic Conversion of Nitroaromatics to Aryl Isocyanates by Copper Complexes. A Computational Study,
A. B. Kazi, T. R. Cundari, E. Baba, N. J. DeYonker, A. Dinescu, L. Spaine,
Organometallics, 2007, 26, 910-914.
DOI: 10.1021/om060762o
Evidence for Strong Tantalum to Boron Dative Interactions in (silox)3Ta(BH3) and (silox)3Ta(η2-B,Cl-BCl2Ph) (silox = tBu3SiO),
J. B. Bonanno, T. P. Henry, P. T. Wolczanski, A. W. Pierpont, T. R. Cundari,
Inorg. Chem., 2007, 46, 1222-1232.
DOI: 10.1021/ic0616885
A Molecular Modeling Study on the Enantioselectivity of Aryl Alkyl Ketone Reductions by a NADPH-dependent Carbonyl Reductase,
T. R. Cundari, A. Dinescu, D. Zhu, L. Hua,
J. Mol. Mod., 2007, 13, 685-690.
DOI: 10.1007/s00894-007-0168-9
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2006
The Application of Modern Computational Chemistry Methods to Organometallic Systems,
T. R. Cundari,
Comprehensive Organometallic Chemistry III, Volume 1 (Fundamentals), 2006, 1.23, 639–670.
Calculation of Gas-Phase Enthalpies of Formation with Chemical Accuracy. The Curious Case of 3-Nitroaniline,
N. J. DeYonker, T. R. Cundari, A. K. Wilson, C. Sood, D. H. Magers,
J. Mol. Struct. THEOCHEM, 2006, 775, 77-80.
DOI: 10.1016/j.theochem.2006.08.018
Octahedral [TpRu(PMe3)2OR]n+ Complexes (Tp = hydridotris(pyrazolyl)borate; R = H or Ph; n = 0 or 1): Reactions at Ru(II) and Ru(III) Oxidation States with Substrates that Possess Carbon-Hydrogen Bonds,
Y. Feng, T. B. Gunnoe, T. V. Grimes, T. R. Cundari,
Organometallics, 2006, 25, 5456-5465.
DOI: 10.1021/om0606385
Theoretical Study of Group Transfer from Multiply Bonded Nickel Complexes to Ethylene,
T. R. Cundari, S. Vaddadi,
J. Mol. Struct. THEOCHEM, 2006, 801, 47-53.
DOI: 10.1016/j.theochem.2006.08.054
Chemistry Surrounding Monomeric Copper(I) Methyl, Phenyl, Anilido, Ethoxide and Phenoxide Complexes Supported by N-Heterocyclic Carbene Ligands,
L. A. Goj, E. D. Blue, S. A. Delp, T. B. Gunnoe, T. R. Cundari, A. W. Pierpont, J. L. Petersen, P. D. Boyle,
Inorg. Chem., 2006, 45, 9032-9045.
DOI: 10.1021/ic0611995
Coordination-Number Dependence of Reactivity in an Imidoiron(III) Complex,
N. A. Eckert, S. Vaddadi, S. Stoian, C. J. Flaschenriem, T. R. Cundari, E. Munck, P. L. Holland,
Angew. Chem, Int. Ed., 2006, 45, 6868-6871.
DOI: 10.1002/anie.200601927
The correlation-consistent Composite Approach (ccCA): Application to the G3/99 Test Set,
N. J. DeYonker, T. Grimes, S. M. Yockel, A. Dinescu, B. J. Mintz, T. R. Cundari, A. K. Wilson,
J. Chem. Phys., 2006, 125, 104111/1-15.
DOI: 10.1063/1.2236116
Single-Electron Oxidation of Monomeric Copper (I) Alkyl Complexes: Evidence for Reductive Elimination through Bimolecular Formation of Alkanes,
L. A. Goj, E. D. Blue, S. A. Delp, T. B. Gunnoe, T. R. Cundari, J. L. Petersen,
Organometallics, 2006, 25, 4097-4104.
DOI: 10.1021/om060409i
Accurate Enthalpies of Formation of Alkali and Alkaline Earth Metal Oxides and Hydroxides: An Assessment of the Correlation Consistent Composite Approach (ccCA),
D. S. Ho, N. J. DeYonker, A. K. Wilson, T. R. Cundari,
J. Phys. Chem A, 2006, 110, 9767-9770.
DOI: 10.1021/jp062624i
Disproportionation of Gold(II) Complexes. A Density Functional Theory Study,
T. R. Cundari, K. A. Barakat, H. Rabaâ, M. A. Omary,
J. Phys. Chem. B, 2006, 110, 14645-14651.
DOI: 10.1021/jp062501y
Hydrogen-Deuterium Exchange between TpRu(PMe3)(L)X (L = PMe3 and X = OH, OPh, Me, Ph, or NHPh; L = NCMe and X = Ph) and Deuterated Arene Solvents: Evidence for Metal-Mediated Processes,
Y. Feng, M. Lail, N. A. Foley, T. B. Gunnoe, K. A. Barakat, T. R. Cundari, J. L. Petersen,
J. Am. Chem. Soc., 2006, 128, 7982-7994.
DOI: 10.1021/ja0615775
Intertrimer and Intratrimer Metallophilic and Excimeric Bonding in the Ground and Phosphorescent States of Trinuclear Coinage Metal Pyrazolates: A Computational Study,
T. Grimes, M. A. Omary, H. V. Rasika Dias, Thomas R. Cundari,
J. Phys. Chem. A, 2006, 110, 5823-5830.
DOI: 10.1021/jp0605146
The Correlation-Consistent Composite Approach (ccCA): An Alternative to the Gaussian-n Methods,
N. J. DeYonker, T. R. Cundari, A. K. Wilson,
J. Chem. Phys., 2006, 124, 114104/1-17.
DOI: 10.1063/1.2173988
Reactions of a Ru(II) Phenyl Complex with Substrates that Possess C-N or C-O Multiple Bonds: C-C Bond Formation, N-H Bond Cleavage and Decarbonylation Reactions,
J. P. Lee, K. A. Pittard, N. DeYonker, T. R. Cundari, T. B. Gunnoe, J. L. Petersen,
Organometallics, 2006, 25, 1500-1510.
DOI: 10.1021/om050967h
Carbon-Hydrogen versus Carbon-Heteroatom Activation by a High-Valent Zirconium-Imido Complex,
T. R. Cundari, A. W. Pierpont, H. Rabaâ,
Intern. J. Quantum Chem., 2006, 106, 1611-1619.
DOI: 10.1002/qua.20908
Oxygen Atom Transfer Enthalpies. Assessment of the Effect of Method and Solvent,
A. Dinescu, R. Combs, C. Whiteley, T. R. Cundari,
J. Phys. Chem. A., 2006, 110, 4053-4056.
DOI: 10.1021/jp055060b
The Butterfly Dimer [(tBu3SiO)Cr]2(μ-OSitBu3)2 and Its Oxidative Cleavage to (tBu3SiO)2Cr(=N-N=CPh2)2 and (tBu3SiO)2Cr=N(2,6-Ph2-C6H3),
O. L. Sydora, D. S. Kuiper, P. T. Wolczanski, E. B. Lobkovsky, A. Dinescu, T. R. Cundari,
Inorg. Chem., 2006, 45, 2008-2021.
DOI: 10.1021/ic051481w
Bidentate Coordination of Pyrazolate in Low-Coordinate Iron(II) and Nickel(II) Complexes,
J. Vela, S. Vaddadi, S. Kingsley, C. J. Flaschenriem, R. J. Lachicotte, T. R. Cundari, P. L. Holland,
Angew. Chem., Int. Ed., 2006, 45, 1607-1611.
DOI: 10.1002/anie.200503535
Studies of Low-Coordinate Iron Dinitrogen Complexes,
J. M. Smith, A. R. Sadique, T. R. Cundari, K. R. Rodgers, G. Lukat-Rodgers, R. J. Lachicotte, C. J. Flaschenreim, J. Vela, P. L. Holland,
J. Am. Chem. Soc., 2006, 128, 756-769.
DOI: 10.1021/ja052707x
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2005
A T-shaped Three-Coordinate Nickel(I) Carbonyl Complex and the Geometric Preferences of Three-Coordinate d9 Complexes,
N. A. Eckert, A. Dinescu, T. R. Cundari, P. L. Holland,
Inorg. Chem., 2005, 44, 7702-7704.
DOI: 10.1021/ic0510213
Ruthenium(II)-Mediated Carbon-Carbon Bond Formation between Acetonitrile and Pyrrole: Combined Experimental and Computational Study,
K. A. Pittard, T. R. Cundari, T. B. Gunnoe, C. S. Day, J. L. Petersen,
Organometallics, 2005, 24, 5015-5024.
DOI: 10.1021/om0506668
Synthesis of the Five-Coordinate Ruthenium(II) Complexes [(PCP)Ru(CO)(L)][BAr'4] (PCP = 2,6-(CH2PtBu2)2C6H3, BAr'4 = 2,6-(CF3)2C6H3, L = η1-ClCH2Cl, η1-N2, or μ-Cl-Ru(PCP)(CO)): Reactions with Phenyldiazomethane and Phenylacetylene,
J. Zhang, K. A. Barakat, T. R. Cundari, T. B. Gunnoe, P. D. Boyle, J. L. Petersen, C. S. Day,
Inorg. Chem., 2005, 44, 8379-8390.
DOI: 10.1021/ic051074k
Evidence for the Net Addition of Arene C-H Bonds Across a Ru(II)-Hydroxide Bond,
Y. Feng, M. Lail, K. A. Barakat, T. R. Cundari, T. B. Gunnoe, J. L. Petersen,
J. Am. Chem. Soc., 2005, 127, 14174-14175.
DOI: 10.1021/ja054101e
Effect of the Coinage Metal on the Electronic Energy and Electrostatic Potential of Luminescent Trinuclear Pyrazolate Ring Complexes,
T. R. Cundari, H. V. Rasika Dias, H. V. Diyabalanage, O. Elbjeirami, M. A. Gonser, T. Grimes, M. A. Omary, M. Rawashdeh-Omary,
Inorg. Chem., 2005, 44, 8200-8210. (Cover article)
DOI: 10.1021/ic0508730
Electronic Features of [(silox)2Mo=NtBu]2(μ-Hg): 3-Center-4-Electron Bonding Controls Reactivity, While its Frontier Orbitals are Key to Estimating a Dimolybdenum π-Bond Strength,
D. C. Rosenfeld, K. Barakat, C. Buda, P. T. Wolczanski, T. R. Cundari,
J. Am. Chem. Soc., 2005, 127, 8262-8263.
DOI: 10.1021/ja051070e
Monomeric Thallium(I) Complexes of Fluorinated Triazapentadienyl Ligands,
H. V. R. Dias, S. Singh, T. R. Cundari,
Angew. Chem., 2005, 44, 4907-4910.
DOI: 10.1002/anie.200500401
Ground State Prediction of Linkage Isomerism for Transition Metal Complexes using Quantum Mechanics,
C. Buda, A. Dinescu, A. B. Kazi, T. R. Cundari,
J. Chem. Info. Model., 2005, 45, 965-970.
DOI: 10.1021/ci050050t
N-Heterocyclic Carbenes of the Late Transition Metals: A Computational and Structural Database Study,
E. Baba, T. R. Cundari, I. Firkin,
Inorg. Chim. Acta, 2005, 358, 2867-2875.
DOI: 10.1016/j.ica.2004.06.053
De Novo Prediction of the Ground State Structure of Transition Metal Complexes using Semiempirical and Ab Initio Quantum Mechanics. Coordination Isomerism,
C. Buda, T. R. Cundari, A. A. Flores,
J. Coord. Chem., 2005, 58, 575-585.
DOI: 10.1080/00958970500038258
Thermodynamics, Kinetics and Mechanism of (silox)3M(olefin) to (silox)3M(alkylidene) Rearrangements (silox = tBu3SiO; M = Nb, Ta),
K. F. Hirsekorn, A. S. Veige, M. P. Marshak, Y. Koldobskaya, P. T. Wolczanski, T. R. Cundari, E. B. Lobkovsky,
J. Am. Chem. Soc., 2005, 127, 4809-4830.
DOI: 10.1021/ja046180k
Low Coordinate Chromium Siloxides: the "Box" [(μ-Cl)Cr(μ-OSitBu3)]4, Distorted Trigonal [(tBu3SiO)3Cr][Na(benzene)] and [(tBu3SiO)3Cr][Na(dibenzo-18-c-6)], and Trigonal (tBu3SiO)3Cr,
O. L. Sydora, P. T. Wolczanski, E. B. Lobkovsky, C. Buda, T. R. Cundari,
Inorg. Chem., 2005, 44, 2609-2618.
DOI: 10.1021/ic0488334
Density Functional Theory Study of Palladium Catalyzed Aryl-Nitrogen and Aryl-Oxygen Bond Formation,
T. R. Cundari, J. Deng,
J. Phys. Org. Chem., 2005, 18, 417-425.
DOI: 10.1002/poc.889
Conversions of Ru(III) Alkyl Complexes to Ru(II) Complexes Through Ru-Calkyl Bond Homolysis,
M. Lail, T. B. Gunnoe, K. A. Barakat, T. R. Cundari,
Organometallics, 2005, 24, 1301-1305.
DOI: 10.1021/om049145v
Chemical and Photophysical Properties of AuI, AuII, AuIII, and AuI-Dimer Complexes,
K. A. Barakat, T. R. Cundari,
Chem. Phys., 2005, 311, 3-11.
DOI: 10.1016/j.chemphys.2004.10.017
Calculation of the Enthalpies of Formation for Transition Metal Complexes,
T. R. Cundari, H. A. Ruiz Leza, T. Grimes, G. A. Steyl, A.Waters, A. K. Wilson,
Chem. Phys. Lett, 2005, 401, 58-61.
DOI: 10.1016/j.cplett.2004.11.021
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2004
De Novo Prediction of Ground State Multiplicity and Structural Isomerism for Transition Metal Complexes,
C. Buda, T. R. Cundari,
J. Mol. Struct., THEOCHEM, 2004, 686, 137-145.
DOI: 10.1016/j.theochem.2004.08.021
Reaction of TpRu(CO)(NCMe)(Me) (Tp = hydridotris(pyrazolyl)borate) with Heteroaromatic Substrates: Stoichiometric and Catalytic C-H Activation,
K. A. Pittard, J. P. Lee, T. R. Cundari, T. B. Gunnoe, J. L. Petersen,
Organometallics, 2004, 23, 5514-5523.
DOI: 10.1021/om049508r
Reversible Beta-Hydrogen Elimination: Rearrangement and Thermodynamics of Three-Coordinate Iron(II) Alkyl Complexes,
J. Vela, T. R. Cundari, S. Vaddadi, J. M. Smith, E. A. Gregory, R. J. Lachicotte, P. L. Holland,
Organometallics, 2004, 23, 5226-5239.
DOI: 10.1021/om049415+
Experimental and Computational Studies of Ru(II) Catalyzed Addition of Arene C-H Bonds to Olefins,
M. Lail, C. M. Bell, T. R. Cundari, D. Conner, T. B. Gunnoe, J. L. Petersen,
Organometallics, 2004, 23, 5007-5020.
DOI: 10.1021/om049404g
Carbon-hydrogen and Carbon-heteroatom Bond Activation using Iridium (I) Complexes,
T. R. Cundari, S. Vaddadi,
Inorg. Chim. Acta, 2004, 357, 2863-2869.
DOI: 10.1016/j.ica.2004.05.034
Function of Conserved Residues of Human Glutathione Synthetase: Implications for the PreATP Grasp Superfamily,
A. Dinescu, V. Bhansali, J. Luo, T. R. Cundari, M. E. Anderson,
J. Biol. Chem., 2004, 279, 22412-22421.
DOI: 10.1074/jbc.M401334200
Synthesis and Reactivity of a Coordinatively Unsaturated Ru(II) Parent Amido Complex: Studies of X-H Activation (X = H or C),
D. Conner, K. N. Jayaprakash, T. R. Cundari, T. B. Gunnoe,
Organometallics, 2004, 23, 2724-2733.
DOI: 10.1021/om049836r
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2003
Jahn-Teller Distortion in the Phosphorescent Excited State of Three-coordinate Au(I) Phosphine Complexes,
K. A. Barakat, T. R. Cundari, M. A. Omary,
J. Am. Chem. Soc., 2003, 125, 1428-14229.
DOI: 10.1021/ja036508u
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