Comprehensive Theoretical Studies on the Reaction of 1-Bromo-3,3,3-trifluoropropene with OH Free Radicals

The potential energy surfaces (PES) for the reaction of 1-bromo-3,3,3-trifluoropropene (CF3CHCBrH) with hydroxyl (OH) free radicals is probed theoretically at the CCSD/aug-cc-pVDZ//B3LYP/6-311++G(d,p) level of theory. All the possible stationary and first-order saddle points along the reaction paths...

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Главные авторы:	Yan Tian, Meiling Zhang, Ce Song
Формат:	Artigo
Язык:	Inglês
Опубликовано:	MDPI AG 2013-07-01
Серии:	Molecules
Предметы:	quantum chemical calculations reaction mechanism transition states potential energy surface reaction rate constants
Online-ссылка:	http://www.mdpi.com/1420-3049/18/7/7873
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