Ab initio variational transition state theory and master equation study of the reaction (OH)3SiOCH2 + CH3 ⇌ (OH)3SiOC2H5

Ab initio variational transition state theory and master equation study of the reaction (OH)3SiOCH2 + CH3 ⇌ (OH)3SiOC2H5

In this paper we use variable reaction coordinate variational transition state theory (VRC-TST) to calculate the reaction rate constants for the two reactions, R1: (OH)3SiOCH2 + CH3 ⇌ (OH)3SiOC2H5, and R2: CH2OH + CH3 ⇌ C2H5OH. The first reaction is an important channel during the thermal decomposit...

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Detalhes bibliográficos
Principais autores: Nurkowski, Daniel, Klippenstein, Stephen J., Georgievskii, Yuri, Verdicchio, Marco, Jasper, Ahren W., Akroyd, Jethro, Mosbach, Sebastian, Kraft, Markus
Outros Autores: School of Chemical and Biomedical Engineering
Formato: Journal Article
Idioma:English
Publicado em: 2015
Assuntos:
DRNTU::Science::Medicine::Biomedical engineering
Acesso em linha:https://hdl.handle.net/10356/98118
http://hdl.handle.net/10220/25660

Internet

https://hdl.handle.net/10356/98118
http://hdl.handle.net/10220/25660

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