Au(I)炔基配合物激发态性质的理论研究

Theoretical Study of Excited States Properties of Au(I) Complexes with Alkynyl

用MP2方法和CIS方法分别优化了Au(I)炔基配合物及相应炔烃的基态和激发态的结构.计算结果表明,在基态,分子有向中间收缩的趋势,Au(I)的修饰作用减弱了配体内部原子间的成键作用.随着分子链长增长,Au(I)与配体间的相互作用减弱;激发态的电子跃迁减弱了,Au(I)与配体间的相互作用,并且这种影响随着分子链增长而更加明显.计算得出Au(I)炔基配合物体系的荧光发射光谱并发现其独特的发光性质,说明取代H原子的—AuPH3比—H更具有离子性.

The structures of the Au （I） complexes were fully optimized by using the MP2 method for the ground states and the CIS method for the excited states. In the ground states, it is clear that the molecule distances show a tendency of shortening towards middle; the modification effect of Au （I） weakens the bonding inside the ligand; with the lengthening of molecules, the bonding between the metal and ligand is weakened. In the excited states, the bonding effect between metal and ligand is weakened because of the electron transitions, which becomes clear with the lengthening of molecules. The results showed that the fluorescences of the Au（I） complexes have an inimitable nature, and the -AuPH3 has more ionic nature than H.