2009 | Department of Chemistry
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2009

173. 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

174. 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

175. 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

176. 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

177. 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

178. 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

179. 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

180. 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

181. 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

182. 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

183. 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

184. 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

185. 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

186. 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

187. 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

188. 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

189. 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

190. 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

191. 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

192. 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

193. 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

194. 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