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Theoretical Studies on Electronic Structures and Spectroscopic Properties of 1,3-Diazaazulene Derivatives

LI Man-Yu1,2, ZHU Yun-Ji2, AI Xi-Cheng2*, SUN Meng-Tao3, ZHANG Jian-Ping2   

    1. Beijing National Laboratory for Molecular Science(BNLMS), State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080, China;
    2. Department of Chemistry, Collegc of Sciences, Renmin University of China, Beijing 100872, China;
    3. Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100080, China
  • Received:2007-12-06 Revised:1900-01-01 Online:2008-11-10 Published:2008-11-10
  • Contact: AI Xi-Cheng

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Abstract: The geometries of four different kinds of 1,3-diazaazulene derivatives were fully optimized with Density Function Theory(DFT) at B3LYP/6-31G(d) level, on basis of which the energies of frontier molecular orbitals and the energy gap were investigated and the electronic transition properties were calculated with time-dependent DFT(TD-DFT) at the same level. The excited-state properties and the intra-molecular charge transfer(ICT) character were investigated with the two-dimensional(2D) and three-dimensional(3D) real space analysis methods. The electron-hole coherence is investigated with 2D contour plots of transition density matrix. The orientation and strengths of absorptive transition dipole moment are obtained by 3D transition density(TD). The ICT orientations are obtained with 3D charge difference density(CDD).

Key words: 1,3-Diazaazulene derivative, Intra-molecular charge transfer, Transition density(TD), Charge difference density(CDD), Electron-hole coherence

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