AN AB-INITIO STUDY ON THE THERMAL-DECOMPOSITION OF GAMMA-THIOBUTYROLACTONE

Authors
HUANG HH FAN KN HUANG W LI ZH MOK CY WANG WN CHIN WS
Citation
Hh. Huang et al., AN AB-INITIO STUDY ON THE THERMAL-DECOMPOSITION OF GAMMA-THIOBUTYROLACTONE, Chemical physics letters, 265(3-5), 1997, pp. 508-513
Citations number
7
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
265
Issue
3-5
Year of publication
1997
Pages
508 - 513
Database
ISI
SICI code
0009-2614(1997)265:3-5<508:AASOTT>2.0.ZU;2-D
Abstract
The reaction profiles of the two decomposition modes of gamma-thiobuty rolactone, named as concerted and consecutive pathways of decarbonylat ion 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, C2H 4 and CH2S is the main process and decarboxylation leading to COS and C3H6 is the minor process in both adiabatic energy and enthalpy.