A theoretical probe on the ground- and excited-state properties of heterobinuclear Au-Pt complex with phosphine ligands: Comparison with analogous homobinuclear Au-Au and Pt-Pt complexes

作者：Pan, Qing-Jiang; Zhou, Xin; Zhang, Hong-Xing^*; Fu, Hong-Gang

来源：Chemical Physics Letters, 2008, 453(1-3): 7-12.

DOI：10.1016/j.cplett.2008.01.001

• METAL-METAL INTERACTIONS
• SPECTROSCOPIC PROPERTIES
• ELECTRONIC-STRUCTURES
• CHEMISTRY
• PHOTOCHEMISTRY
• APPROXIMATION
• CORE
• AG
• CU
• PD

The structures of heterobinuclear complex, [(AuPtII)-Pt-I(CN)(2)(PH2CH2PH2)(2)](+) (2), in the ground and lowest-energy triplet excited states were optimized by the MP2 and unrestricted MP2 methods, respectively. The metal-localized transition shortens the Au-Pt distance about 0.321 angstrom in the excited state with respect to 2.912 angstrom one in the ground state. This is further evident in the calculated stretching frequencies and bond orders of Au-Pt. The experimental absorption spectra are well reproduced by the time-dependent density functional theory (TD-DFT) calculations. The present investigation was compared with the previous results of the homobinuclear [Au-2(I)(PH2CH2PH2)(2)](2+) (1) and trans-[Pt-2(II)(CN)(4) (PH2CH2PH2)(2)] (3).

• 出版日期2008-2-20
• 单位黑龙江大学; 吉林大学