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The dual role of halogen, chalcogen, and pnictogen atoms as L ewis acid and base: Triangular XBr:SHX:PH 2 X complexes (X = F, Cl, Br, CN, NC, OH, NH 2 , and OCH 3 )
Author(s) -
Esrafili Mehdi D.,
MohammadianSabet Fariba,
Baneshi Mohammad Mehdi
Publication year - 2015
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24987
Subject(s) - pnictogen , chalcogen , chemistry , crystallography , halogen , molecule , base (topology) , lewis acids and bases , ab initio , atoms in molecules , computational chemistry , physics , condensed matter physics , catalysis , mathematical analysis , superconductivity , alkyl , mathematics , organic chemistry , biochemistry
Using ab initio calculations, we have investigated the possibility of formation of triangular XBr:SHX:PH 2 X complexes, where X = F, Cl, Br, CN, NC, OH, NH 2 , and OCH 3 . These complexes are formed through the interaction of a positive electrostatic potential region ( σ ‐hole) on a molecule with the negative region in another one. The results show that the combined halogen, chalcogen, and pnictogen interactions can give rise to stable cyclic structures. The interaction energies of these complexes span over a wide range, from −3.55 to −24.93 kcal/mol. Nice quadratic correlations are found between the interaction energies and binding distances in the trimers. To understand the nature of the interactions in these complexes, molecular electrostatic potential and quantum theory of atoms in molecule analyses are performed. © 2015 Wiley Periodicals, Inc.