Density functional study of aurophilic interaction in Cl(AuPH3) and in its dimerization |
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| Authors: | Hua Fang Shu‐Guang Wang Xiao‐Gang Zhang |
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| Affiliation: | 1. College of Material Science and Engineering, Nanjing University of Aeronautics and Astronautics, Nanjing 210016, People's Republic of China;2. School of Chemistry and Chemical Technology, Shanghai Jiao Tong University, Shanghai 200240, People's Republic of China |
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| Abstract: | With the help of quantum mechanical calculations, the geometric structures and electronic structures of the closed‐shell systems Cl(AuPH3) and [Cl(AuPH3) ]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(AuPH3) ]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 |
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| Keywords: | closed‐shell aurophilic interaction density functional electronic structure electron density |
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