PHYS 561 |
| Chromium oxides (CrOx) are effective gas-phase catalysts for the activation of carbon-hydrogen bonds. While the reactivity of some metal oxide species is known, little is known about the mechanisms associated with reactions involving simple hydrocarbons. Another unresolved issue is the product distribution involving reactions of metal oxides and larger alkanes and alkenes. This work describes a theoretical analysis of the reaction of small hydrocarbons (methane, ethane, and propane) with small chromium oxides (CrO and CrO+). Intermediates and transition states on multiple potential energy surfaces were characterized to better understand the mechanisms involved in such reactions and lend insight into possible product distributions. Due to the complex nature of such systems (e.g., open-shells, low-lying spin states), an analysis of the appropriateness of various methods (i.e., DFT vs. ab initio) was also undertaken. |
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PHYS Poster Session - Computational Spectroscopy and Reaction Dynamics
7:30 PM-10:00 PM, Wednesday, April 9, 2008 Morial Convention Center -- Hall A, Poster
Sci-Mix
Division of Physical Chemistry |