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Theoretical Study of the Unimolecular Decomposition Mechanism of Chloromethanol

✍ Scribed by Shao-Kun Wang; Qing-Zhu Zhang; Hua Hou; Bin Wang; Fu-Xiang Liu; Yue-Shu Gu

Publisher
John Wiley and Sons
Year
2010
Tongue
English
Weight
278 KB
Volume
19
Category
Article
ISSN
0256-7660

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✦ Synopsis

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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