2007 | Department of Chemistry
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2007

146. Combined Experimental and Computational Studies on the Nature of Aromatic C-H Activation by Octahedral Ru(II) Complexes: Evidence for σ-Bond Metathesis from Hammett Studies, N. J. DeYonker, N. A. Foley, T. R. Cundari, T. B. Gunnoe, J. L. Petersen, Organometallics, 2007, 26, 6604-6611. DOI: 10.1021/om7009057

147. Synthesis and Reactivity of [(silox)2Mo=NR]2Hg: Unusual Thermal Stability and Ready Nucleophilic Cleavage Rationalized by Electronic Factors, D. C. Rosenfeld, K. Barakat, C. Buda, P. T. Wolczanski, T. R. Cundari, Inorg. Chem., 2007, 46, 9715-9735. DOI: 10.1021/ic7010953

148. Quantitative Computational Thermochemistry of Transition Metal Complexes, T. R. Cundari, N. J. DeYonker, K. A. Peterson, G. Steyl, A. K. Wilson, J. Phys. Chem. A, 2007, 111, 11269-11277. DOI: 10.1021/jp0715023

149. Performance of the correlation-consistent Composite Approach (ccCA) for transition states: A comparison to G3B theory, T. V. Grimes, T. R. Cundari, A. K. Wilson, N. J. DeYonker, J. Chem. Phys., 2007, 127, 154117/1-8. DOI: 10.1063/1.2790011

150. Computational s-block thermochemistry with the correlation consistent Composite Approach and G3, N. J. DeYonker, D. S. Ho, A. K. Wilson, T. R. Cundari, J. Phys. Chem. A, 2007, 111, 10776-10780. DOI: 10.1021/jp0736241

151. Combined Experimental and Computational of TpRu{P(pyr)3}(NCMe)Me (pyr = N-pyrrolyl): Inter- and Intramolecular Activation of C-H Bonds and the Impact of Sterics on Catalytic Hydroarylation of Olefins, N. A. Foley, M. Lail, T. B. Gunnoe, T. R. Cundari, P. D. Boyle, J. L. Petersen, Organometallics, 2007, 26, 5507-5516. DOI: 10.1021/om700666y

152. Activation of Carbon-Hydrogen Bonds via 1,2-Addition across M-X (X = OH or NH2) Bonds of d6 Transition Metals as a Potential Key Step in Hydrocarbon Functionalization: A Computational Study, T. R. Cundari, T. V. Grimes, T. B. Gunnoe, J. Am. Chem. Soc., 2007, 129, 13172-13182. DOI: 10.1021/ja074125g

153. Computational Study of Methane Functionalization by a Multiply Bonded, Ni-bis(Phosphine) Complex, T. R. Cundari, A. W. Pierpont, S. Vaddadi, J. Organomet. Chem., 2007, 692, 4551-4559. DOI: 10.1016/j.jorganchem.2007.05.042

154. Comparative Reactivity of TpRu(L)(NCMe)Ph (L = CO or PMe3): Impact of Ancillary Ligand L on Activation of Carbon-Hydrogen Bonds including Catalytic Hydroarylation and Hydrovinylation/Oligomerization of Ethylene, N. A. Foley, M. Lail, J. P. Lee, T. B. Gunnoe, T. R. Cundari, J. L. Petersen, J. Am. Chem. Soc., 2007, 129, 6765-6781. DOI: 10.1021/ja068542p

155. Reactivity of TpRu(L)(NCMe)R (L = CO, PMe3; R = Me, Ph) Systems with Isonitriles: Experimental and Computational Studies Toward the Intra- and Intermolecular Hydroarylation of Isonitriles, J. P. Lee, J. - O. C. Jimenez-Halla, T. R. Cundari, T. B. Gunnoe, J. Organomet. Chem., 2007, 692, 2175-2186. DOI: 10.1016/j.jorganchem.2007.01.037

156. Catalytic Loop Motion in Human Glutathione Synthetase. A Molecular Modeling Approach, A. Dinescu, M. E. Anderson, T. R. Cundari, Biochem. Biophys. Res. Comm., 2007, 353, 450-456. DOI: 10.1016/j.bbrc.2006.12.050

157. Catalytic Conversion of Nitroaromatics to Aryl Isocyanates by Copper Complexes. A Computational Study, A. B. Kazi, T. R. Cundari, E. Baba, N. J. DeYonker, A. Dinescu, L. Spaine, Organometallics, 2007, 26, 910-914. DOI: 10.1021/om060762o

158. Evidence for Strong Tantalum to Boron Dative Interactions in (silox)3Ta(BH3) and (silox)3Ta(η2-B,Cl-BCl2Ph) (silox = tBu3SiO), J. B. Bonanno, T. P. Henry, P. T. Wolczanski, A. W. Pierpont, T. R. Cundari, Inorg. Chem., 2007, 46, 1222-1232. DOI: 10.1021/ic0616885

159. A Molecular Modeling Study on the Enantioselectivity of Aryl Alkyl Ketone Reductions by a NADPH-dependent Carbonyl Reductase, T. R. Cundari, A. Dinescu, D. Zhu, L. Hua, J. Mol. Mod., 2007, 13, 685-690. DOI: 10.1007/s00894-007-0168-9