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Theoretical Computations on the Pyrolysis of Alkyl (dithio)acetates

[ Vol. 17 , Issue. 3 ]

Author(s):

Xun Zhu*, Chen Jian, Xiuqin Zhou, Abdullah M. Asiri, Khalid A. Alamry, Ping Wu and Zhihao Huang   Pages 224 - 233 ( 10 )

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.

Affiliation:

Department of Pharmacy, Yancheng Polytechnic College, Yancheng, Jiangsu 224005, Department of Pharmacy, Yancheng Polytechnic College, Yancheng, Jiangsu 224005, Department of Pharmacy, Yancheng Polytechnic College, Yancheng, Jiangsu 224005, Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah 21589, Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah 21589, Key Laboratory of Coordination Chemistry and Functional Materials in Universities of Shandong, Dezhou College, Dezhou, Shandong, 253023, Department of Chemistry, School of Science, Massachusetts Institute of Technology, Cambridge, MA, 02139

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