Density Functional Study of Aurophilic Interaction in Cl(AuPH3)2+ and in its Dimerization

作者：Fang, Hua^*; Wang, Shu-Guang; Zhang, Xiao-Gang

来源：International Journal of Quantum Chemistry, 2009, 109(3): 526-533.

DOI：10.1002/qua.21810

• closed-shell
• aurophilic interaction
• density functional
• electronic structure
• electron density

With the help of quantum mechanical calculations, the geometric structures and electronic structures of the closed-shell systems Cl(AuPH3)(2)(+) and [Cl(AuPH3)(2)(+)](2) have been determined by DFT and MP2 methods. Experimental structure parameters of the title compounds were reproduced at X alpha level. The Mulliken population and HOMO-LUMO gaps were examined. The intermolecular aurophilic interactions in [CI(AuPH3)(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.

• 出版日期2009-3-5
• 单位南京航空航天大学; 上海交通大学