Multi-path variational transition state theory for chiral molecules: the site-dependent kinetics for abstraction of hydrogen from 2-butanol by hydroperoxyl radical, analysis of hydrogen bonding in the transition state, and dramatic temperature dependence of the activation energy

The goal of the present work is modeling the kinetics of a key reaction involved in the combustion of the biofuel 2-butanol. To accomplish this we extended multi-path variational transition state theory (MP-VTST) with the small curvature tunneling (SCT) approximation to include multistructural anhar...

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Detalles Bibliográficos
Autores principales: Bao, Junwei Lucas, Meana-Pañeda, Rubén, Truhlar, Donald G.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Royal Society of Chemistry 2015
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5950756/
https://www.ncbi.nlm.nih.gov/pubmed/29861912
http://dx.doi.org/10.1039/c5sc01848j

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5950756/
https://www.ncbi.nlm.nih.gov/pubmed/29861912
http://dx.doi.org/10.1039/c5sc01848j

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