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Theoretical derivation for reaction rate constants of H abstraction from thiophenol by the H/O radical pool

Reaction and activation energy barriers are calculated for the H abstraction reactions (C(6)H(5)SH + X(•) → C(6)H(5)S + XH, X = H, OH and HO(2)) at the BB1K/GTLarge level of theory. The corresponding reactions with H(2)S and CH(3)SH are also investigated using the G3B3 and CBS-QB3 methods in order t...

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Detalles Bibliográficos
Autores principales:	Batiha, Marwan, Altarawneh, Mohammednoor, Al-Harahsheh, Mohammad, Altarawneh, Ibrahem, Rawadieh, Saleh
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Elsevier 2011
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3313546/ https://www.ncbi.nlm.nih.gov/pubmed/22485200 http://dx.doi.org/10.1016/j.comptc.2011.05.015

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