Theoretical insight into OH- and Cl-initiated oxidation of CF(3)OCH(CF(3))(2) and CF(3)OCF(2)CF(2)H & fate of CF(3)OC(X•)(CF(3))(2) and CF(3)OCF(2)CF(2)X• radicals (X=O, O(2))

In this study, the mechanistic and kinetic analysis for reactions of CF(3)OCH(CF(3))(2) and CF(3)OCF(2)CF(2)H with OH radicals and Cl atoms have been performed at the CCSD(T)//B3LYP/6-311++G(d,p) level. Kinetic isotope effects for reactions CF(3)OCH(CF(3))(2)/CF(3)OCD(CF(3))(2) and CF(3)OCF(2)CF(2)H...

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Detalles Bibliográficos
Autores principales: Bai, Feng-Yang, Ma, Yuan, Lv, Shuang, Pan, Xiu-Mei, Jia, Xiu-Juan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group 2017
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5220334/
https://www.ncbi.nlm.nih.gov/pubmed/28067283
http://dx.doi.org/10.1038/srep40264

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