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Open Chemistry

formerly Central European Journal of Chemistry


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Volume 7, Issue 3

Issues

Volume 13 (2015)

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

Mustapha Cherkaoui / Abderrahim Boutalib
Published Online: 2009-06-21 | DOI: https://doi.org/10.2478/s11532-009-0026-y

Abstract

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.

Keywords: Density functional theory (DFT); Trihalides; Aluminum; Mechanism

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About the article

Published Online: 2009-06-21

Published in Print: 2009-09-01


Citation Information: Open Chemistry, Volume 7, Issue 3, Pages 328–336, ISSN (Online) 2391-5420, DOI: https://doi.org/10.2478/s11532-009-0026-y.

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© 2009 Versita Warsaw. This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License. BY-NC-ND 3.0

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