Please use this identifier to cite or link to this item: http://scholarbank.nus.edu.sg/handle/10635/75510
Title: Ab initio study on thermal decomposition of γ-butyrolactone
Authors: Li, Z.-H.
Wang, W.-N.
Fan, K.-N.
Wong, M.W. 
Huang, H.-H. 
Huang, W. 
Issue Date: 28-May-1999
Source: Li, Z.-H.,Wang, W.-N.,Fan, K.-N.,Wong, M.W.,Huang, H.-H.,Huang, W. (1999-05-28). Ab initio study on thermal decomposition of γ-butyrolactone. Chemical Physics Letters 305 (5-6) : 474-482. ScholarBank@NUS Repository.
Abstract: All the possible decomposition pathways of γ-butyrolactone were explored with UMP4/6-31G**//UHF/6-31G** methods. Two concerted pathways, one leading to decarbonylation and the other to decarboxylation, and one consecutive pathway, which began with the cleavage between C5-O1 followed by cleavage between C2-C3 leading to decarboxylation, were the three lowest pathways on the potential energy surface. Of the three, the concerted decarbonylation pathway was the easiest energetically. For the decarboxylation process, the consecutive pathway was slightly preferred over the concerted, but both were possible since their energy barriers were higher than that of concerted decarbonylation by about 13 kJ/mol only. © 1999 Elsevier Science B.V. All rights reserved.
Source Title: Chemical Physics Letters
URI: http://scholarbank.nus.edu.sg/handle/10635/75510
ISSN: 00092614
Appears in Collections:Staff Publications

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