Theoretical studies of the reactions of CF3CHCLOCHF2/CF3CHFOCHF2 with OH radical and Cl atom and their product radicals with OH

The mechanisms and dynamics studies of the OH radical and Cl atom with CF(3)CHClOCHF(2) and CF(3)CHFOCHF(2) have been carried out theoretically. The geometries and frequencies of all the stationary points are optimized at the B3LYP/6-311G(d,p) level, and the energy profiles are further refined by in...

Description complète

Détails bibliographiques

Publié dans:	Journal of computational chemistry. - 1984. - 30(2009), 4 vom: 15. März, Seite 565-80
Auteur principal:	Yang, Lei (Auteur)
Autres auteurs:	Liu, Jing-Yao, Wan, Su-Qin, Li, Ze-Sheng
Format:	Article en ligne
Langue:	English
Publié:	2009
Accès à la collection:	Journal of computational chemistry
Sujets:	Journal Article