315. 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
316. 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
317. 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
318. 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
319. 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
320. 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
321. 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
322. 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
323. 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
324. 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
325. 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
326. 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
327. 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
328. 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