Theoretical Computations on the Pyrolysis of Alkyl (dithio)acetates

Author(s): Xun Zhu*, Chen Jian, Xiuqin Zhou, Abdullah M. Asiri, Khalid A. Alamry, Ping Wu, Zhihao Huang

Journal Name: Letters in Organic Chemistry

Volume 17 , Issue 3 , 2020

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Abstract:

The pyrolysis of methyl alkyl esters I to III and dithioesters IV to VI were theoretically calculated. All possible pyrolysis paths were considered. Both esters and dithioesters presented three potential paths via six-, four- and five-membered ring transition states, respectively. The calculation processes were calculated using MP2/6-31G(d) set. In-depth theoretical analyses were also presented, including NBO related analyses, synchronicities, and charge distributions, to reveal the detailed pyrolysis process.

Keywords: MP2/6-31G(d), ester, dithioester, pyrolysis, NBO, semiempirical method.

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VOLUME: 17
ISSUE: 3
Year: 2020
Page: [224 - 233]
Pages: 10
DOI: 10.2174/1570178616666190717123039
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