Theoretical study of OH addition reaction to toluene

Autor:	Mario J. Molina, Renyi Zhang, Inseon Suh, Luisa T. Molina, Dan Zhang
Rok vydání:	2002
Předmět:	Bond length Reaction mechanism Addition reaction Reaction rate constant Molecular geometry Ab initio quantum chemistry methods Computational chemistry Chemistry Ab initio General Physics and Astronomy Density functional theory Physical and Theoretical Chemistry
Zdroj:	ResearcherID
ISSN:	0009-2614
DOI:	10.1016/s0009-2614(02)01364-7
Popis:	Density functional theory (DFT) and ab initio multiconfigurational calculations have been performed to investigate the OH–toluene reaction. The applicability of DFT and ab initio theories to the OH–toluene reaction system is evaluated. The results reveal that the DFT method produces activation and reaction energies and rate constants of the OH–toluene reaction in good agreement with the experimental values. We predict the branching ratios of OH addition to ortho , para , meta , and ipso positions to be 0.52, 0.34, 0.11, and 0.03, respectively, significantly different from a recent theoretical study of the same reaction system.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c9b7e47cef7c941bf6af3b2d6e525864 https://doi.org/10.1016/s0009-2614(02)01364-7 Zobrazit plný text záznamu Full Text from ScienceDirect