Quantum-Chemical Kinetic Study of the Unimolecular Decomposition Reactions of 1-Bromo-3-Chloropropane

Autor:	Larisa L. B. Bracco, María E. Tucceri, María P. Badenes, Carlos J. Cobos
Rok vydání:	2022
Předmět:	Physical and Theoretical Chemistry
Zdroj:	The Journal of Physical Chemistry A. 126:2103-2110
ISSN:	1520-5215 1089-5639
DOI:	10.1021/acs.jpca.1c10358
Popis:	The pressure and temperature dependence of the thermal decomposition of 1-bromo-3-chloropropane has been theoretically investigated. The reaction takes place majorly through the elimination of HBr. Molecular properties of 1-bromo-3-chloropropane and transition states were derived from MN15/6-311++G(3df,3pd) and G4 quantum-chemical calculations. The resulting rate constants obtained from the unimolecular reaction rate theory for the high- and low-pressure limits of reaction BrCH
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f91fb653459b882ec32916811082a4fa https://doi.org/10.1021/acs.jpca.1c10358 Zobrazit plný text záznamu