Document Detail


Theoretical studies on the unimolecular decomposition of nitroglycerin.
MedLine Citation:
PMID:  23283545     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
To improve the understanding of the unimolecular decomposition mechanism of nitroglycerin (NG) in the gas phase, density functional theory calculations were performed to determine various decomposition channels at the B3LYP/6-311G** level. For the unimolecular decomposition mechanism of NG, we find two main mechanisms: (I) homolytic cleavage of O-NO(2) to form •NO(2) and CH(2)ONO(2)CHONO(2)CH(2)O•, which subsequently decomposes to form •CHO, •NO(2), and 2CH(2)O; (II) successive HONO eliminations to form HONO and CHO-CO-CHO, which subsequently decomposes to form CH(2)O + 2CO(2) and •CHO + CO. We also find that the former channel has slightly smaller activation energy than the latter one. In addition, the rate constants of the initial process of the two decomposition channels were calculated. The results show that the O-NO(2) cleavage pathway occurs more easily than the HONO elimination.
Authors:
Qingli Yan; Weihua Zhu; Aimin Pang; Xuhui Chi; Xijuan Du; Heming Xiao
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2013-1-3
Journal Detail:
Title:  Journal of molecular modeling     Volume:  -     ISSN:  0948-5023     ISO Abbreviation:  J Mol Model     Publication Date:  2013 Jan 
Date Detail:
Created Date:  2013-1-3     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9806569     Medline TA:  J Mol Model     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
Affiliation:
Institute for Computation in Molecular and Materials Science and Department of Chemistry, Nanjing University of Science and Technology, Nanjing, 210094, China.
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