高等学校化学学报 ›› 2005, Vol. 26 ›› Issue (1): 84.

• 研究论文 • 上一篇    下一篇

BPh-2(mqp)的电子结构和光谱性质的含时密度泛函理论研究

谭克1, 滕云雷2, 阚玉和2, 杨双阳2, 史丽丽2   

  1. 1. 长春大学环境生态与工程学院,长春 130012;
    2. 东北师范大学化学学院功能材料化学研究所,长春 130024
  • 收稿日期:2004-08-16 出版日期:2005-01-10 发布日期:2005-01-10
  • 通讯作者: 谭 克(1960年出生),女,副教授,主要从事功能材料化学研究.E-mail:tengyunlei@yahoo.com.cn E-mail:tengyunlei@yahoo.com.cn
  • 基金资助:

    国家自然科学基金(批准号:20243003)资助

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

TAN Ke1, TENG Yun-Lei2, KAN Yu-He2, YANG Shuang-Yang2, SHI Li-Li2   

  1. 1. College of Environmental Ecology and Engineering, Changchun University, Changchun 130012, China;
    2. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, China
  • Received:2004-08-16 Online:2005-01-10 Published:2005-01-10

摘要: 采用abinitioHF和DFTB3LYP方法,对配合物BPh2(mqp)基态结构进行优化,分析了前线分子轨道特征和能级分布.用abinitioCIS方法优化体系激发态结构.用含时密度泛函理论(TD-DFT)对BPh2(mqp)的电子光谱进行了研究.结果发现,该物质是配体发光配合物,其发光源于mqp配体内π*→π的电子跃迁.这表明在mqp配体上进行修饰,可有效地影响配合物前线分子轨道分布,达到调整发光波段的目的.

关键词: BPh2(mqp), 含时密度泛函理论(TD-DFT), 吸收光谱, 发射光谱

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

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