Abstract：
:To improve understanding of the unimolecular decomposition mechanism of 1,2,4-butanetriol trinitrate (BTTN) in the gas phase, density functional theory calculations were performed to determine various decomposition pathways at the B3LYP/6-311G** level. Two main mechanisms for the unimolecular decomposition of BTTN were found. In the first, homolysis of one of the O-NO2 bonds occurs to form •NO2 and CH2ONO2CHONO2CH2CH2O•, which subsequently decomposes to form CH3CHO + •CHO + 3NO2 + HCHO. In the second, successive HONO elimination reactions yield three HONO and OHCCH2CHONO2CH2ONO2 fragments, which subsequently decompose to form CH3CHO + 2CO + 3HONO. We also found that the first pathway has a slightly lower activation energy than the second. The results show that the pathway involving O-NO2 cleavage is slightly more energetically favorable than that involving HONO elimination.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Zhu W,Yan Q,Pang A,Chi X,Du X,Xiao Hdoi
10.1007/s00894-014-2081-3subject
Has Abstractpub_date
2014-02-01 00:00:00pages
2081issue
2eissn
1610-2940issn
0948-5023journal_volume
20pub_type
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