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Acta Chimica Sinica ›› 2006, Vol. 64 ›› Issue (16): 1681-1687. Previous Articles     Next Articles

Original Articles

三核金配合物分子间Au-Au相互作用及其发光性质的含时密度泛函理论研究

张明昕*, 吴克琛, 莽朝永   

  1. (中国科学院福建物质结构研究所 结构化学国家重点实验室 福州 350002)
  • 投稿日期:2005-11-04 修回日期:2006-04-27 发布日期:2006-08-28
  • 通讯作者: 张明昕

Luminescent Properties and Intermolecular Au…Au Interactions of Trinuclear Gold(I) Complexes Studied by TD-DFT Method

ZHANG Ming-Xin*; WU Ke-Chen; MANG Chao-Yong   

  1. (State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002)
  • Received:2005-11-04 Revised:2006-04-27 Published:2006-08-28
  • Contact: ZHANG Ming-Xin

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A full optimization on the ground-state geometry of the trinuclear gold(I) organometallic complex, Au3(HN＝COH)3, was carried out at MPW1PW/SDD level. Some models of dimer and trimer of Au3(HN＝COH)3 were set up basing on the optimized ground-state structure of the monomer. The luminescent properties and the intermolecular interactions of the oligomers of Au3(HN＝COH)3 were studied by TD-DFT (time-dependent density functional theory) method. The results showed that the intermolecular aurophilic effects, which resulted in exciplexes, were strongly enhanced in the excited states and led to the huge red-shifts of the optical absorption and emission spectra. It also showed that the low energy transitions of these trigold complexes come mainly from occupied Au(5d) orbitals to vacant Au(6p) orbitals.

Key words: gold(I) oligomer, luminescence, time-dependent density functional theory, intermolecular interaction