| INOR | Tuesday, March 27, 2007 | ||
7:00 PM-10:00 PM Hyatt Regency Chicago -- Riverside Center, Poster | |||
Theoretical and Computational Chemistry | |||
| Sponsored by: | INOR | ||
| Organizer: | Debbie C Crans | ||
| 1052 | Density functional study of propane oxidative dehydrogenation by VO4H3 and V2O7H4 molecules in the gas phase and supported on TiO2 S. A. Zygmunt, J. W. Friedhoff, Paul C Redfern, Peter Zapol, Michael Sternberg, S. P. Adiga, L. A. Curtiss | ||
| 1053 | Electronic properties of the ternary rare-earth polychalcogenide, NdSeTe2 Hyun-Joo Koo | ||
| 1054 | Computational study of group 14 ansa-metallocenes Jason S. Overby, John C. Johnston, William J. Rieter | ||
| 1055 | Density functional study of the complete pathway for the Heck reaction with palladium diphosphines Panida Surawatanawong, Yubo Fan, Michael B. Hall | ||
| 1056 | DFT calculations of EPR parameters for Cu containing proteins and model complexes William M. Ames, Sarah C. Larsen | ||
| 1057 | DFT studies of allosteric interactions between remote sites in Fe(II) porphyrin dimers Daria Khvostichenko, Roman Boulatov | ||
| 1058 | Kinetic C-H oxidative addition vs. thermodynamic C-X oxidative addition to Ir(I) and Rh(I) systems: A density functional theory study Hong Wu, Michael B. Hall | ||
| 1059 | Pseudo Jahn-Teller model for alternating bond distortions in [Mo6O19]2- Dean C. Duncan | ||
| 1060 | Theoretical studies of the mechanism of reduction of N2 by an iron-phosphine complex Robert B. Yelle, Justin L. Crossland, Nathaniel K. Szymczak, David R. Tyler | ||
| 1061 | A computaional study of the extrusion mechanism for singlet carbene analogs from 1,1-dimethyl-metalla-cyclopent-3-enes [MMe2(C4H6), M= Si, Ge, Sn] Mrinmoy Nag, Peter P. Gaspar | ||
| 1062 | Analysis of bonding in alumoxane cages Clarke W. Earley | ||
| 1063 | Comparison of Fenske-Hall and density functional calculations on polyoxometalate anion Snezana D. Zaric, M Milcic, M Stevic, I Holclajtner-Antunovic, Michael B. Hall | ||
| 1064 | Comparison of Pitzer's theory and Meissner's arithmetic on calculating activity coefficients for single and multicomponent Fang Liu, Zhao Zhang | ||
| 1065 | Computational study of ansa-beryllocenes Jason S. Overby, John C. Johnston | ||
| 1066 | Coordination properties of C20H10-corannulene vs. C60-fullerene: Direct DFT and X-ray structural comparison Andrey Yu. Rogachev, Yulia Sevryugina, Alexander S. Filatov, Marina A. Petrukhina | ||
| 1067 | DFT modeling of Mössbauer spectra parameters and absorption properties in organometallic and macrocyclic compounds Victor N. Nemykin, Ryan G. Hadt, Rodion Belosludov | ||
| 1068 | Mechanism of water activation by Ir(I) complexes: A DFT study Revital Cohen, David Milstein | ||
| 1069 | Ring strain energies of three-membered silicon, germanium, and tin pnictogenide rings Christina L. Allard, Thomas M. Gilbert | ||
| 1070 | Theoretical identification of the intermediates and the reaction mechanism in the carbon-hydrogen bond activation by the photochemically generated hydrotris(3,5-dimethylpyrazol-1-yl)borato carbonyl rhodium Michael B. Hall, Charles Edwin Webster, Snezana D. Zaric | ||
| 1071 | Theoretical structural and electrical analysis of 7-coordinate and octahedral systems using GAMESS Jonathan Rhett Barker, Jimmy Davis, Michael Salazar | ||
| 1072 | 1H-NMR investigations of paramagnetic Quinolyl-Cp-Chromium(III)-complexes: Prediction of hyperfine shifts by hybrid density functional calculations Markus Enders, Pablo Fernandez, Peter Hofmann, Jorge J. Carbo | ||
Symposium Grid -- Division of Inorganic Chemistry -- Session Listing
The 233rd ACS National Meeting, Chicago, IL, March 25-29, 2007