Structure of FC(O)O2 and the mechanism of its reaction with NO

Zhou Xiang; Zhang Xuan; Liu Ai-Fen; Zeng Xiang-Hua

doi:10.7498/aps.59.5128

Abstract

Density functional theory was performed to study the reaction mechanism of the reaction of FC(O)O2 with NO. The geometric configurations of reactants, intermediates, transition states and products were optimized by B3LYP method at 6-311G(d) level. The energies of stationary points along the pathway were also calculated. Intermediates and transition states were confirmed by the results of vibrational analysis. From the results of the mechanism of the reaction of FC(O)O2 with NO, we found that the reaction of FC(O)O2+NO has four pathways and several steps. Comparing the four pathways activation energies, we can find that the pathway FC(O)O2+NO→bM→bT→FC(O)O+NO2 is the main reaction pathway and the main products are FC(O)O radical and NO2, which is in good agreement with the result reported in the literature.

Keywords:

Authors and contacts

1.
College of Physics Science and Technology, Yangzhou University, Yangzhou 225002, China

References

[1]	Cicerone J R 1987Science 237 35
[2]	7349 (in Chinese) [赵江、曾祥华、崔磊、徐秀莲 2008 57 7349]
[3]	Maricq M M, Szente J J, Li Z, Francisco J S 1993 J. Chem. Phys. 98 784
[4]	Francisco J S, Goldstein A N, Li Z, Zhao Y, Williams I H 1990 J. Phys. Chem. 94 4791
[5]	Dibble T S, Francisco J S 1994 J. Phys. Chem. 98 10374
[6]	Maricq M M, Szente J J, Dibble T S, Francisco J S 1994 J. Phys. Chem. 98 12294
[7]	Dibble T S, Francisco J S 1994 J. Phys. Chem. 98 1694
[8]	Dibble T S, Francisco J S 1994 J. Phys. Chem. 99 5010
[9]	Dibble T S, Francisco J S, Deeth R J, Hand M R, Williams I H 1994 J. Chem. Phys. 100 459
[10]	Joseph S, Francisco J S 1996 Acc. Chem. Res. 29 391
[11]	Zhao J, Zeng X H, Cui L, Xu X L 2008 Acta Phys. Sin. 57
[12]	Hohenberg P, Kohn W 1964 Phys. Rev. B 136 864
[13]	Kohn W, Sham L J 1965 Phys. Rev. A 140 1133
[14]	Wei Y Y, Li J 2004 The Conspectus of Chemical Reaction Mechanism (Beijing: Science Press) (in Chinese)
[15]	Zhao X S 2004 The Conspectus of Chemical Reaction Theory (Beijing: Peking University Press) (in Chinese) [赵新生 2003 化学反应理论导论 (北京:北京大学出版社)]
[16]	Zhang J S, Meng Q X, Li M 2005 Acta Chimica Sinica 63 686(in Chinese)[张金生、孟庆喜、李明 2005 化学学报 63 686]

Cited By

[1]	Cicerone J R 1987Science 237 35
[2]	7349 (in Chinese) [赵江、曾祥华、崔磊、徐秀莲 2008 57 7349]
[3]	Maricq M M, Szente J J, Li Z, Francisco J S 1993 J. Chem. Phys. 98 784
[4]	Francisco J S, Goldstein A N, Li Z, Zhao Y, Williams I H 1990 J. Phys. Chem. 94 4791
[5]	Dibble T S, Francisco J S 1994 J. Phys. Chem. 98 10374
[6]	Maricq M M, Szente J J, Dibble T S, Francisco J S 1994 J. Phys. Chem. 98 12294
[7]	Dibble T S, Francisco J S 1994 J. Phys. Chem. 98 1694
[8]	Dibble T S, Francisco J S 1994 J. Phys. Chem. 99 5010
[9]	Dibble T S, Francisco J S, Deeth R J, Hand M R, Williams I H 1994 J. Chem. Phys. 100 459
[10]	Joseph S, Francisco J S 1996 Acc. Chem. Res. 29 391
[11]	Zhao J, Zeng X H, Cui L, Xu X L 2008 Acta Phys. Sin. 57
[12]	Hohenberg P, Kohn W 1964 Phys. Rev. B 136 864
[13]	Kohn W, Sham L J 1965 Phys. Rev. A 140 1133
[14]	Wei Y Y, Li J 2004 The Conspectus of Chemical Reaction Mechanism (Beijing: Science Press) (in Chinese)
[15]	Zhao X S 2004 The Conspectus of Chemical Reaction Theory (Beijing: Peking University Press) (in Chinese) [赵新生 2003 化学反应理论导论 (北京:北京大学出版社)]
[16]	Zhang J S, Meng Q X, Li M 2005 Acta Chimica Sinica 63 686(in Chinese)[张金生、孟庆喜、李明 2005 化学学报 63 686]

姓名
邮箱
手机号码
标题
留言内容
验证码

Search

Article

留言板