227. 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
228. 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
229. 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
230. 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
231. 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
232. 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
233. 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
234. 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
235. 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
236. 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
237. 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
238. 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
239. 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
240. 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
241. 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
242. 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
243. 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
244. 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
245. 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
246. 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
247. 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
248. 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
249. 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
250. 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