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2007 | 5 | 4 | 1007-1018
Tytuł artykułu

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

Treść / Zawartość
Warianty tytułu
Języki publikacji
EN
Abstrakty
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. [...]
Wydawca

Czasopismo
Rocznik
Tom
5
Numer
4
Strony
1007-1018
Opis fizyczny
Daty
wydano
2007-12-01
online
2007-09-19
Twórcy
  • 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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Typ dokumentu
Bibliografia
Identyfikatory
Identyfikator YADDA
bwmeta1.element.-psjd-doi-10_2478_s11532-007-0046-4
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