Theoretical studies on the dissociation reactions of chloromethyl peroxynitrate

被引：4

作者：

Wei, Wen-mei ^{[1
]}

Zheng, Ren-hui ^{[2
]}

Hou, Tao ^{[1
]}

Xu, Shuang-jun ^{[1
]}

Zhang, Sheng-hui ^{[1
]}

机构：

[1] Anhui Med Univ, Dept Chem, Coll Basic Med, Hefei 230032, Anhui, Peoples R China

[2] Chinese Acad Sci, Beijing Natl Lab Mol Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100190, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2014年 / 595卷

关键词：

DECOMPOSITION; CHEMISTRY; KINETICS;

D O I：

10.1016/j.cplett.2014.02.008

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Using the CCSD(T)/cc-pVDZ//B3LYP/6-311G(2d,2p) method, we investigated the detailed potential energy surfaces for the unimolecular dissociation reactions of chloromethyl peroxynitrate (CH2ClO2NO2). The results show that there are four most stable isomers of CH2ClO2NO2, named IS1, IS2, IS3 and IS4. From these isomers, twenty unimolecular decomposition reaction channels have been studied and discussed. Among them, the predominant thermal decomposition pathways are those direct O-N bond rupture to produce o-cis-CH2ClO2* + NO2 or i-cis-CH2ClO2* + NO2. The corresponding O-N bond dissociation energies (BDEs) are 22.0, 22.0, 21.7 and 21.7 kcal/mol, respectively, in good agreement with the experimental results. (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：121 / 126

页数：6

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