TD-DFT Theortical Studies on Electronic Structures and Spectrum Properties for BPh2(mqp)

Abstract

Abstract: BPh₂(mqp) was optimized by using ab initio HF and DFT B3LYP theories, and the characteristics of the frontier molecular orbitals and the distribution of energy levels were analyzed. Time Depended Density Function Theory(TD-DFT) B3LYP was employed to investigate the electronic spectrum properties of BPh₂(mqp). It is found that the luminescence originates from the π→π^* electronic transition among the ligand of mqp. Ornament on the ligand of mqp can affect the distribution of the frontier molecular orbitals and tune the bands of luminescence.

Key words: BPh₂(mqp), TD-DFT, Absorption spectrum, Emission spectrum

CLC Number:

O641

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TAN Ke, TENG Yun-Lei, KAN Yu-He, YANG Shuang-Yang, SHI Li-Li . TD-DFT Theortical Studies on Electronic Structures and Spectrum Properties for BPh₂(mqp)[J]. Chem. J. Chinese Universities, 2005, 26(1): 84.

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TD-DFT Theortical Studies on Electronic Structures and Spectrum Properties for BPh₂(mqp)

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