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Conformational study on the structures and energies of the weakly bound complexes of AlCl3 with diatomic molecules

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Central European Journal of Chemistry

An Erratum to this article was published on 01 March 2008

Abstract

In this work we present the results of high level ab initio calculations on weakly bound complexes of aluminium trichloride and hydrogen halides, HX, halogens, X2 and diatomic interhalogens, XY (where X, Y = F, Cl, Br). Based upon these calculations we have predicted that all structures in the staggered conformation (except for Cl3AlFH and Cl3AlClH) are stable minima while those in the eclipsed configurations are transition state structures. In the XH complexes the strength of interaction with the Cl3Al group is FH > ClH > BrH. In the case of X2 species it is Br2 > F2 > Cl2, and finally in the XY (YX) group it is: FBr > ClBr > FCl > BrCl > BrF > ClF.

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Authors and Affiliations

  1. Instituto de Química, Universidad Nacional Autónoma de México, 04510, México, D.F., México

    Issac Jimenez-Fabian & Abraham F. Jalbout

  2. Département de Chimie, Université Cadi Ayyad, Faculté des Sciences Semlalia, B.P. 2390, Marrakech, Morocco

    Abderahim Boutalib

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  1. Issac Jimenez-Fabian
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  2. Abraham F. Jalbout
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  3. Abderahim Boutalib
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Correspondence to Abraham F. Jalbout.

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An erratum to this article is available at http://dx.doi.org/10.2478/s11532-007-0057-1.

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Jimenez-Fabian, I., Jalbout, A.F. & Boutalib, A. Conformational study on the structures and energies of the weakly bound complexes of AlCl3 with diatomic molecules. cent.eur.j.chem. 5, 1007–1018 (2007). https://doi.org/10.2478/s11532-007-0046-4

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