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2001•Chinese Journal of ChemistryRequires access

Theoretical Study of the Unimolecular Decomposition Mechanism of Chloromethanol

Shaokun Wang, Qingzhu Zhang, Hua Hou, Bin Wang, Fuxiang Liu, Yueshu Gu

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Abstract

Abstract The decomposition pathways of chloromethanol have been studied by ab initio calculation. Equilibriums and transition states have been optimized at the UMP2(full)/6–31G(d) level. The single point energies have been obtained at higher level of G3 (MP2). Four transition states and eight reaction pathways have been revealed and the most favorable reaction to decomposition pathway is the 1, 2‐HCI elimination, which is consistent with the former scientist's conclusion.

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What this paper is about

Abstract The decomposition pathways of chloromethanol have been studied by ab initio calculation. Equilibriums and transition states have been optimized at the UMP2(full)/6–31G(d) level. The single point energies have been obtained at higher level of G3 (MP2). Four transition states and eight reaction pathways have been revealed and the most favorable reaction to decomposition pathway is the 1, 2‐HCI elimination, which is consistent with the former scientist's conclusion.

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Available abstract

Abstract The decomposition pathways of chloromethanol have been studied by ab initio calculation. Equilibriums and transition states have been optimized at the UMP2(full)/6–31G(d) level. The single point energies have been obtained at higher level of G3 (MP2). Four transition states and eight reaction pathways have been revealed and the most favorable reaction to decomposition pathway is the 1, 2‐HCI elimination, which is consistent with the former scientist's conclusion.

Key concepts: Chemistry, Decomposition, Transition state, Computational chemistry, Ab initio, Mechanism (biology), Reaction mechanism, Physical chemistry

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