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A computational study on the thermal decomposition of di(tri)thiocarbonates

Key Laboratory of Functional Molecule Design and Interface Process, Anhui Jianzhu University, Heifei, Anhui 230601, P. R. China

E-mail Address: xiajj@ahjzu.edu.cn

Corresponding author.

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Ping Wu

Key Laboratory of Coordination Chemistry and Functional, Materials in Universities of Shandong, Dezhou College, Dezhou, Shandong 253023, P. R. China

E-mail Address: pingwu.dzu@gmail.com

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https://doi.org/10.1142/S0219633616500619Cited by:4 (Source: Crossref)

Abstract

Alkyl methyl di(tri)thiocarbonates can be thermally decomposed into alkenes. In this paper, theoretical calculations were used to calculate the thermal decomposition procedures. Six compounds, including ethyl, isopropyl and $t - butyl$ $t - butyl$ dithiocarbonate and trithiocarbonate, were examined. For each decomposition, nine possible paths were considered, including the paths leading to the desired alkene products, as well as rearrangement and elimination reactions. This calculation was performed with the MP2/6-31G(d) method. Wiberg bond indices were also calculated to further reveal the reaction progress.

Keywords:

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