DFT Studies on the Spectroscopic Properties of Terpyridine Pt(Ⅱ) Complexes

doi:10.7517/j.issn.1674-0475.2010.06.433

Abstract

Abstract: The structures and electronic spectra of terpyridine platinum(Ⅱ) complexes were studied systematically with density functional theory.The results of selected PBE/LanL2DZ(6-311+G(d))—BMK/LanL2DZ(6-31+G(d)) method are in good agreement with experimental values: the average inaccuracy of wavelength calculation in absorption and emission spectra are 14 nm and 17 nm,respectively.The spectra peaks were all assigned via analyzing the frontier molecular orbits.The calculation results reveal that different electron donating or withdrawing groups influence spectral peaks’ positions and transition types crucially,and provide strong theoretical understandings for existing experimental results.

Key words: terpyridine platinum complex, electronic spectra, excited state, charge transfer transition, density functional theory

CLC Number:

O614

LI Li, LÜ Xiao-jun, CHI Shao-ming, FU Wen-fu. DFT Studies on the Spectroscopic Properties of Terpyridine Pt(Ⅱ) Complexes[J]. Imaging Science and Photochemistry, 2010, 28(6): 433-441.

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