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Citation: CHEN Xin, LI Ying, JIANG Qing. Electronic Structures and UV-Vis Spectra of Several (C^N)Pt^IIQ Type Complexes[J]. Acta Physico-Chimica Sinica, ;2008, 24(10): 1797-1802. doi: 10.3866/PKU.WHXB20081011 shu

Electronic Structures and UV-Vis Spectra of Several (C^N)Pt^IIQ Type Complexes

1.
College of Chemistry, Sichuan University, Chengdu 610064, P. R. China; Department of Chemistry and Life Sciences, West Anhui University, Lu’an 237000, Anhui Province, P. R. China

Received Date: 25 April 2008
Available Online: 3 September 2008

Geometry optimizations and frequency calculations of three (C^N)PtIIQtype complexes in the ground state were performed at the level of B3LYP/LANL2DZ, and their absorption properties in dichloromethane (CH2Cl2) media were calculated by using time-dependent density functional theory (TD-DFT) associated with the polarized continuum model (PCM). The optimized structures and calculated absorption spectra were in reasonable agreement with experimental data. All the complexes had relative strong absorption and broad absorption bands in visible region. The lowest-energy absorption bands of (C^N)PtIIQ type complexes exhibited ILCT (intra-ligand charge transfer) mixed with partially MLCT (metal-to-ligand charge transfer) characteristic, and showed different transition mechanisms compared with those of PtIIQ2 type complexes, whose lowest energy absorption bands were usually dominated by ILCT transitions.
- (C^N)PtIIQ type complex; Density functional theory; Polarized continuummodel; Absorption spectrum; Energy gap
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Electronic Structures and UV-Vis Spectra of Several (C^N)PtIIQ Type Complexes

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通讯作者: 陈斌, bchen63@163.com

Electronic Structures and UV-Vis Spectra of Several (C^N)Pt^IIQ Type Complexes