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2007 | 5 | 4 | 1007-1018
Article title

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

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Abstracts
EN
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. [...]
Publisher

Journal
Year
Volume
5
Issue
4
Pages
1007-1018
Physical description
Dates
published
1 - 12 - 2007
online
19 - 9 - 2007
Contributors
  • Instituto de Química, Universidad Nacional Autónoma de México, 04510, México, D.F., México
  • Instituto de Química, Universidad Nacional Autónoma de México, 04510, México, D.F., México, ajalbout@u.arizona.edu
  • Département de Chimie, Université Cadi Ayyad, Faculté des Sciences Semlalia, B.P. 2390, Marrakech, Morocco
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Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.-psjd-doi-10_2478_s11532-007-0046-4
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