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

H. H. Huang; K. N. Fan; W. Huang; Z. H. Li; C. Y. Mok; W. N. Wang; W. S. Chin

doi:10.1016/S0009-2614(96)01464-9

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

H. H. Huang, K. N. Fan, W. Huang, Z. H. Li, C. Y. Mok, W. N. Wang, W. S. Chin

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4 Scopus citations

Abstract

The reaction profiles of the two decomposition modes of γ-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.

Original language	English
Pages (from-to)	508-513
Number of pages	6
Journal	Chemical Physics Letters
Volume	265
Issue number	3-5
DOIs	https://doi.org/10.1016/S0009-2614(96)01464-9
State	Published - 7 Feb 1997
Externally published	Yes

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title = "An ab initio study on the thermal decomposition of γ-thiobutyrolactone",

abstract = "The reaction profiles of the two decomposition modes of γ-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.",

author = "Huang, {H. H.} and Fan, {K. N.} and W. Huang and Li, {Z. H.} and Mok, {C. Y.} and Wang, {W. N.} and Chin, {W. S.}",

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T1 - An ab initio study on the thermal decomposition of γ-thiobutyrolactone

AU - Huang, H. H.

AU - Fan, K. N.

AU - Huang, W.

AU - Li, Z. H.

AU - Mok, C. Y.

AU - Wang, W. N.

AU - Chin, W. S.

PY - 1997/2/7

Y1 - 1997/2/7

N2 - The reaction profiles of the two decomposition modes of γ-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.

AB - The reaction profiles of the two decomposition modes of γ-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.

UR - http://www.scopus.com/inward/record.url?scp=0031556971&partnerID=8YFLogxK

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M3 - 文章

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SN - 0009-2614

VL - 265

SP - 508

EP - 513

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 3-5

ER -

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

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