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：0

作者：

Badenes, María P. ^{[1
]}

Tucceri, María E. ^{[1
]}

Cobos, Carlos J. ^{[1
]}

机构：

[1] Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas (INIFTA), Departamento de Química, Universidad Nacional de la Plata, Casilla de Correo 16, Sucursal 4, La Plata,1900, Argentina

来源：

Chemical Physics Letters | 2014年 / 616-617卷

关键词：

Physical chemistry;

D O I：

暂无

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学科分类号：

摘要：

A SACM/CT study of the FC(O)O + FC(O)OO → FC(O)OOO(O)CF, FS(O2)O + FS(O2)OO → FS(O2)OOO(O2)SF, FC(O)OO + FS(O2)O → FC(O)OOO(O2)SF and FC(O)O + FS(O2)OO → FC(O)OOO(O2)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 298 K are 3.2 × 10-12, 4.3 × 10-13, 8.5 × 10-13, 1.1 × 10-12 cm3 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(O2)SF and FS(O2)OOO(O2)SF. © 2014 Elsevier B.V. All rights reserved.

引用

页码：81 / 85