Theoretical determination of the favorable mechanism of the reaction between AlX and HX (X = Br, Cl, and F)

Autor:	Abderrahim Boutalib, Mustapha Cherkaoui
Jazyk:	angličtina
Rok vydání:	2009
Předmět:	Exothermic reaction Reaction mechanism density functional theory (dft) Chemistry Hydrogen molecule Ab initio mechanism General Chemistry Crystallography trihalides Computational chemistry aluminum Materials Chemistry QD1-999
Zdroj:	Open Chemistry, Vol 7, Iss 3, Pp 328-336 (2009)
ISSN:	2391-5420
Popis:	The reaction mechanism between AlX and HX (X = Br, Cl, and F) have been characterized in detail using DFT as well as the ab initio method. The reaction yielding AlX3 and molecular hydrogen was calculated to be highly exothermic. The present calculations also show that the possible routes to the trihalides species start more favorable with the primary insertion product AlX2H than with the biadduct AlX(HX)2 one.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d8efc7c5dc7ed1dad7b630300eda6425 https://doaj.org/article/2ed8e8c2d954425490240a110fe62ee6 Zobrazit plný text záznamu