An ab initio study on the thermal decomposition of gamma-thiobutyrolactone

被引：4

作者：

Huang, HH ^{[1
]}

Fan, KN ^{[1
]}

Huang, W ^{[1
]}

Li, ZH ^{[1
]}

Mok, CY ^{[1
]}

Wang, WN ^{[1
]}

Chin, WS ^{[1
]}

机构：

[1] FUDAN UNIV, DEPT CHEM, SHANGHAI 200433, PEOPLES R CHINA

来源：

CHEMICAL PHYSICS LETTERS | 1997年 / 265卷 / 3-5期

关键词：

D O I：

10.1016/S0009-2614(96)01464-9

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The reaction profiles of the two decomposition modes of gamma-thiobutyrolactone, named as concerted and consecutive pathways of decarbonylation or decarboxylation, have been explored with the UMP4/6-31G**//UHF/6-31G** method. Overall adiabatic energy and enthalpy barriers of the four pathways have been calculated. Decarbonylation leading to CO, C2H4 and CH2S is the main process and decarboxylation leading to COS and C3H6 is the minor process in both adiabatic energy and enthalpy.

引用

页码：508 / 513

页数：6

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