Theoretical study of the reactions of AlF with HCl: Reaction pathways

Autor:	Abderrahim Boutalib, Mustapha Cherkaoui
Rok vydání:	2008
Předmět:	Exothermic reaction Hydride Chemistry Hydrogen molecule Ab initio chemistry.chemical_element Activation energy Condensed Matter Physics Biochemistry Potential energy Energy profile Computational chemistry Aluminium Physical and Theoretical Chemistry
Zdroj:	Journal of Molecular Structure: THEOCHEM. 848:139-143
ISSN:	0166-1280
DOI:	10.1016/j.theochem.2007.09.014
Popis:	The mechanisms for the reactions of AlF with HCl have been characterized in detail using DFT as well as the ab initio method, including zero-point corrections. From the potential energy profile it can be predicted that the reaction process of forming the new Al(III) hydride HAlFCl compound for this reaction is spontaneous with a low activation energy barrier. The reaction yielding to AlFCl2 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 products.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::b658e7c72adbabc252d27e326fe57fb6 https://doi.org/10.1016/j.theochem.2007.09.014 Zobrazit plný text záznamu Full Text from ScienceDirect