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BY-NC-ND 3.0 license Open Access Published by De Gruyter Open Access September 19, 2007

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

Issac Jimenez-Fabian, Abraham Jalbout and Abderahim Boutalib
From the journal Open Chemistry


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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Published Online: 2007-9-19
Published in Print: 2007-12-1

© 2007 Versita Warsaw

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