Formation and dissociation kinetics of the FC(O)OOO(O)CF, FS(O2)OOO(O2)SF and FC(O)OOO(O2)SF trioxides: A theoretical study

被引：4

作者：

Badenes, Maria P. ^{[1
]}

Tucceri, Maria E. ^{[1
]}

Cobos, Carlos J. ^{[1
]}

机构：

[1] Univ Nacl La Plata, Fac Ciencias Exactas, Dept Quim, Inst Invest Fisicoquim Teor & Aplicadas INIFTA, RA-1900 La Plata, Buenos Aires, Argentina

来源：

CHEMICAL PHYSICS LETTERS | 2014年 / 616卷

关键词：

STATISTICAL ADIABATIC CHANNEL; UNIMOLECULAR BOND FISSION; RECOMBINATION REACTION; GAUSSIAN-3; THEORY; RATE CONSTANTS; THERMAL-REACTION; RATE COEFFICIENT; DIE KINETIK; F-ATOMS; PRESSURE;

D O I：

10.1016/j.cplett.2014.10.024

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：

A SACM/CT study of the FC(O)O+FC(O)OO -> FC(O)OOO(O)CF, FS(O-2)O+FS(O2)OO -> FS(O-2)OOO(O-2)SF, FC(O)OO + FS(O-2)O -> FC(O)OOO(O-2)SF and FC(O)O + FS(O2)OO -> FC(O)OOO(O-2)SF recombination reactions and their reverse dissociation processes was performed. The electronic energy along the reaction pathways was calculated at the G3S(MP2)//B3LYP/6-311+G(3df) level of theory. The respective high pressure rate coefficients obtained at 298K are 3.2 x 10(-12), 4.3 x 10(-13), 8.5 x 10(-13), 1.1 x 10(-12) cm(3) molecule (-1) s(-1). The first calculated value compares very well with the available experimental one. From the corresponding thermal dissociation rate coefficients, lifetimes of about 170 days, 4 days and 1 min are predicted for FC(O)OOO(O)CF, FC(O)OOO(O-2)SF and FS(O-2)OOO(O-2)SF. (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：81 / 85

页数：5

共 48 条

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