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Density functional study of aurophilic interaction in Cl(AuPH 3 ) 2 + and in its dimerization
Author(s) -
Fang Hua,
Wang ShuGuang,
Zhang XiaoGang
Publication year - 2008
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.21810
Subject(s) - mulliken population analysis , intermolecular force , chemistry , computational chemistry , density functional theory , quantum , quantum chemical , homo/lumo , intermolecular interaction , interaction energy , crystallography , molecule , physics , quantum mechanics , organic chemistry
With the help of quantum mechanical calculations, the geometric structures and electronic structures of the closed‐shell systems Cl(AuPH 3 ) 2 +and [Cl(AuPH 3 ) 2 + ] 2 have been determined by DFT and MP2 methods. Experimental structure parameters of the title compounds were reproduced at Xα level. The Mulliken population and HOMO–LUMO gaps were examined. The intermolecular aurophilic interactions in [Cl(AuPH 3 ) 2 + ] 2 were analyzed and decomposed. A positive BE value (no bonding) was calculated. When 2PC was added, each pair Au… Au interaction energy was about 83 kJ/mol. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009