Recent Publications (366 articles as of 12/08/2018)
2017-2018
-
Mechanistic Studies of Single-Step Styrene Production Using a Rhodium(I) Catalyst,
B. A. Vaughan, S. K. Khani, J. B. Gary, J. D. Kammert, M. S. Webster-Gardiner, B. A. McKeown, R. J. Davis, T. R. Cundari, T. B. Gunnoe J. Am. Chem. Soc., 2017, 139, 1486-1498.
DOI: 10.1021/jacs.6b10658
-
5d Metal(IV) Imide Complexes. The Impact (or Lack Thereof) of d-Orbital Occupation on Methane Activation and Functionalization,
C. A. Moulder, T. R., Inorg. Chem., 2017, 56,1823-1829.
DOI: 10.1021/acs.inorgchem.6b02157
-
DFT Investigation of C-F Bond Activation by a Low Coordinate Cobalt(I) Complex,
Jiang, Q.; Cundari, T. R., Comp. Theo. Chem, 2017, 1105, 97-103.
DOI: 10.1016/j.comptc.2017.02.025
-
An Uncanny Dehydrogenation Mechanism: Polar bond control over stepwise or concerted transition states,
S. M. Bellows, J. B. Gary, S. Chakraborty, W. D. Jones, T. R. Cundari , Inorg. Chem. , 2017, 56, 5529-5524.
DOI: 10.1021/acs.inorgchem.6b01800
-
Redox non-innocence permits catalytic nitrene carbonylation by (dadi)Ti=NAd (Ad = adamantyl) ,
S. P. Heins, P. T. Wolczanski, T. R. Cundari, S. N. MacMillan, Chem. Sci., 2017, 8, 3410-3418.
DOI: 10.1021/cs501222m
-
Elusive Terminal Copper Arylnitrene Intermediates,
A. Bakhoda, Q. Jiang, J. A. Bertke, T. R. Cundari, T. H. Warren, Angew. Chem. Int. Ed, 2017, 56, 6426-6430 .
DOI: 10.1002/anie.201611275
-
Towards a More Rational Design of the Direct Synthesis of Aniline: A DFT Study,
Z. H. A. Alsunaidi, T. R. Cundari, A. K. Wilson, ACS Omega, 2017, 1073, 2, 214-3227.
DOI: 10.1021/acsomega.7b00356
-
Three Coordinate Copper(II) Aryls: Key Intermediates in C-O Bond Formation,
S. Kundu, C. Greene, K. Williams, T. Salvador, J. Bertke, T. R. Cundari, T. H. Warren, J. Am. Chem. Soc, 2017, 139, 9112-9115.
DOI: 10.1021/acsomega.7b00356
-
Effect of Ancillary Ligands on Oxidative Addition of CH4 to Re(III) Complexes: A = B, Al, CH, SiH, N, P Using MP2, CCSD(T) and MCSCF Methods,
R. Parveen, T. R. Cundari, J. Phys. Chem. A , 2017, 121, 5341-5351.
DOI: 10.1021/acs.jpca.7b04732
-
Heterolytic H-H and H-B Bond Cleavage Reactions of {(IPr)Ni(μ-S)}2,
F. F. Olechnowicz, G. L. Hillhouse, T. R. Cundari, R. F. Jordan, Inorg. Chem., 2017, 56, 9922-9930.
DOI: 10.1021/acs.inorgchem.7b01420
-
Comparison of PdII vs RhI-catalyzed Catalytic Cycle for Single Step Styrene Production,
Y. S. Ceylan, T. R. Cundari, Comp. Theo. Chem., 2017, 1115, 313-322.
DOI: 10.1016/j.comptc.2017.07.002
-
Rare Examples of Fe(IV) Alkyl-imide Migratory Insertions: Impact of Fe-C Covalency in (Me2IPr)Fe(=NAd)R2 (R = neoPe, 1-nor),
B. P. Jacobs, P. T. Wolczanski, Q. Jiang, T. R. Cundari, S. N. MacMillan, J. Am. Chem. Soc., 2017, 139,12145-12148 .
DOI: 10.1021/jacs.7b06960
-
Methane Manifesto: A Theorist’s Perspective on Catalytic Light Alkane Functionalization,T. R. Cundari, Comm. Inorg. Chem., 2017, 37, 219-237 .
DOI: 10.1021/jacs.7b06960
-
Studies of the Decomposition of the Ethylene Hydrophenylation Catalyst TpRu(CO)(NCMe)Ph,
E. E. Joslin, B. A. McKeown, T. R. Cundari, T. B. Gunnoe, J. Organomet. Chem., 2017, 847, 289 - 293 .
DOI: 10.1016/j.jorganchem.2017.03.051
-
Methane C-H Activation via 3d Metal-Methoxide Complexes with Potentially Redox Non-innocent Pincer Ligands: A DFT Study,A. Najafian; T. R. Cundari , Inor. Chem., 2017, 56, 12282-12290 .
DOI: 10.1021/acs.inorgchem.7b01736
-
Control of C-H Activation by Mo-Oxo Complexes: pKa or BDFE?,
A. Nazemi; T. R. Cundari, Inor. Chem., 2017, 56,12319-12327 .
DOI: 10.1021/acs.inorgchem.7b01738
-
Heterobimetallic Silver-Iron Complexes involving Fe(CO)5 ligands,G. Wang, Y. S. Ceylan, T. R. Cundari, H. V. R. Dias, J. Am. Chem. Soc., 2017, 139, 14292-14301 .
DOI: 10.1021/jacs.7b08595
-
Computational Study of Methane C−H Activation by Earth-Abundant Metal-Amide/Aminyl Complexes,
B. M. Prince, T. R. Cundari, Organometallics, 2017, 36, 4987-3994 .
DOI: 10.1021/acs.organomet.7b00600
-
A DFT Survey of the Effects of d-Electron Count and Metal Identity on the Activation and Functionalization of C-H bonds for Mid to Late Transition Metals,
C. A. Moulder, T. R. Cundari , Israel J. Chem., 2017, 57, 1023-1031 .
DOI: 10.1002/ijch.201700066
-
Oxidative Hydrophenylation of Ethylene Using a Cationic Ru(II) Catalyst: Styrene Production with Ethylene as the Oxidant,
X. Jia, J. B. Gary, B. A. McKeown, S. Gu,, T. R. Cundari, T. B. Gunnoe, Israel J. Chem, 2017, 57, 1037-1046 .
DOI: 10.1002/ijch.201700099
-
Computational Analysis of Potential Transition Metal-Terminal Boride Complexes,
Y. S. Ceylan, T. R. Cundari, J. Phys. Chem. A, 2017, 121, 9358-9368 .
DOI: 10.1021/acs.jpca.7b09103
-
Reductive Elimination of Alkylamines from Phosphine-ligated Alkylpalladium(II) Amido Complexes to Form sp3 Carbon–Nitrogen Bonds,
D. M. Peacock, Q. Jiang, P. S. Hanley, T. R. Cundari, J. F. Hartwig, J. Am. Chem. Soc., 2018, 140, 5893-4904.
DOI: 10.1021/jacs.8b00928
-
DFT Study of Substituent Effects in the Hydroxylation of Methane and Toluene Mediated by an Ethylbenzene Dehydrogenase Active Site Model
J. O. C. Jimenez-Halla, A. Nazemi, T. R. Cundari, Organomet. Chem. (special issue “Modern Computational Organometallic Chemistry”), 2018, 864, 44 - 49.
DOI: 10.1016/j.jorganchem.2018.01.007
-
“Dispersion Forces Play a Role in (Me2IPr)Fe(=NAd)R2 (Ad = adamantyl; R = neoPe, 1-nor) Insertions and BDEs,
T. R. Cundari, B. P. Jacobs, S. N. MacMillan, P. T. Wolczanski J. Chem. Soc., Dalton, 2018, 47, 6025 – 6030.
DOI: 10.1039/C7DT04145D
-
Computational Study of Methane C–H Activation by Diiminopyridine Nitride Complexes Sun, Z.; Cundari, T. R. Inorganic Chemistry, 2018, 57, 6807-6815. DOI: 10.1021/acs.inorgchem.7b03212
-
Computational Study of Acetylene Hydration by Bio-inspired Group Six Catalyst Models A. Najafian, T. R. Cundari Polyhedron , 2018, 154,,114 – 122.
DOI: 10.1016/j.poly.2018.07.044
Comparative Nitrene-Transfer Chemistry to Olefinic Substrates Mediated by a Library of Anionic Mn(II) Triphenylamido-Amine Reagents and M(II) Congeners (M = Fe, Co, Ni) Favoring Aromatic over Aliphatic Alkenes
Bagchi, V.; Kalra, A.; Das, P.; Paraskevopoulou, P.; Gorla, S.; Ai, L.; Wang, Q.; Mohapatra, S.; Choudhury, A.; Sun, Z.; Cundari, T. R.; Stavropoulos, P. ACS Catal., ,2018, 8, 9183-9206.
DOI: 10.1021/acs.jpca.7b09103
Computational Study of the Impact of Ancillary Ligands upon a Tungsten (IV) Imide Complex for Catalytic Methane Functionalization E. Montoya, T. R. Cundari Comp. Theor. Chem., 2018, 1142, 9 - 14.
DOI:10.1016/j.comptc.2018.08.023
-
C-H Activation of Methane by Nickel-Methoxide Complexes: A DFT study A. Najafian, T. R. Cundari Organometallics, 2018, 37,3111 – 3121.
DOI:10.1021/acs.organomet.8b00472
-
Reductive Elimination from Neopentylpalladium(II) Complexes to Form Primary sp3 Carbon–Nitrogen Bonds Peacock, D. M.; Jiang, Q.; Cundari, T. R.; Hartwig, J. F. Organometallics, 2018, 37,3243 – 3247.
DOI:10.1021/acs.organomet.8b00617
-
Complexes of [(dadi)Ti(L/X)]m that Reveal Redox Non-innocence, and a Stepwise Carbene Insertion into a Carbon-carbon Bond Heins, S. P.; Morris, W. D.; Cundari, T. R.; MacMillan, S. N.; Lobkovsky, E. B.; Livezey, N.; Wolczanski, P. T. Organometallics, 2018, 37,3488 – 3501.
DOI:10.1021/acs.organomet.8b00188
-
Synthesis, Photophysical Properties, and Computational Analysis of Di- and Tetranuclear Alkyne Complexes of Copper(I) Supported by a Highly Fluorinated Pyrazolate Prasar, D.; Almotawa, R. M.; Jayaratna, N. B.;Ceylan, Y. S.; Cundari, T. R.; Omary, M. A.; Dias, H. V. R. Organometallics, 2018, 1115, 4105-4118.
DOI: 10.1021/acs.organomet.8b00657
-
Copper Catalyzed sp3 C-H Amidation: Sterically Driven 1° and 2° C-H Site-Selectivity A. Bakhoda, Q. Jiang, Y. M. Badiei, J. A. Bertke, T. R. Cundari, T. H. Warren Angew. Chem., 2018, submitted (9/13/18).
-
H2 Addition to (Me4PCP)Ir(CO): Studies of the Isomerization Mechanism T. T. Lekich, J. B. Gary, S. M. Bellows, T. R. Cundari, L. M. Guard, D. M. Heinekey J. Chem. Soc., 2018,47, 16119 - 16125.
DOI: 10.1039/C8DT02861C
-
Experimental and computational investigation into the oxidation of an iridium hydride by molecular oxygenA. M. Wright, D. R. Pahls, T. Warner, J. Z. Williams, J. B. Gary, S. M. M. Knapp, K. E. Allen, C. R. Landis, T. R. Cundari, K. I. Goldberg J. Am. Chem. Soc., 2018, submitted (9/5/18).
-
Carbon(sp3)-Nitrogen Bond Forming Reductive Elimination from Phosphine-ligated Alkylpalladium(II) Amide Complexes: A DFT Study Q. Jiang, D. M. Peacock, J. F. Hartwig, T. R. Cundari Tetrahedron (Special Issue for Computational Chemistry in Organic Synthesis) – accepted (11/21/18). (invited)
-
Genetic mutations in the S-loop of human glutathione synthetase: Links between substrate binding, active site structure and allostery B. L. Ingle, B. Shrestha, M. C. De Jesus, H. M. Conrad-Webb, M. E. Anderson, T. R. Cundari Comp. Struct. Biotech. J., 2018, accepted (11/23/18).
-
Direct Anti-Markovnikov Addition of Water to Olefin to Synthesize Primary Alcohols: A Theoretical Study Y. S. Ceylan, T. R. Cundari J. Phys. Chem. A, 2018, submitted (11/27/18).
-
Intramolecular C–H functionalization followed by a [2σ+2π]-addition via an Intermediate Nickel Nitridyl Complex J. Ghannam, Z. Sun, T. R. Cundari, M. Zeller, A. Lugosan, C. M. Stanek, W-T. Lee Am. Chem. Soc. (comm.), submitted (10/26/18).
|
|