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2006

127. 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.

128. 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

129. 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

130. 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

131. 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

132. 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

133. 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

134. 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

135. 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

136. 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

137. 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

138. 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

139. 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

140. 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

141. 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

142. 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

143. 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

144. 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

145. 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