Theoretical studies on energetics and mechanisms of the decomposition of CF3OH

Autor:	Da-sen Ren, Xing-Feng Tan, Bo Long, Weijun Zhang
Rok vydání:	2010
Předmět:	Chemistry Computational chemistry Energetics Kinetics Ab initio General Physics and Astronomy Physical chemistry Physical and Theoretical Chemistry Cleavage (embryo) Decomposition
Zdroj:	Chemical Physics Letters. 492:214-219
ISSN:	0009-2614
DOI:	10.1016/j.cplett.2010.04.052
Popis:	The ab initio methods are employed to study the decomposition of CF 3 OH by the HO 2 , HO 2 and water, and, HO 2 and HF. The five pre-reactive complexes are found, whose stabilities are computed to be −4.4 to −11.7 kcal/mol at the CCSD(T)//B3LYP/6-311G(d,p) level. The investigation shows that the activated barrier for the unimolecular decomposition of CF 3 OH is reduced from 45.7 to −0.1 kcal/mol for the cleavage with the HO 2 and H 2 O involved. The calculated kinetics shows that the reaction via TS2 is preferable in the atmosphere.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::3efada8ea96f167abb2aa1c438a8f03f https://doi.org/10.1016/j.cplett.2010.04.052 Zobrazit plný text záznamu Full Text from ScienceDirect