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Year 2005
  • Ab Initio Study of the Electronic Spectrum of 7-Hydroxyquinoline
    Publication
    • J. Franz
    • S. Peyerimhoff
    • M. Hanrath
    • O. Kwon
    • D. Jang

    - CHEMISTRY LETTERS - Year 2005

    The electronic spectrum of 7-hydroxyquinoline has been studied by using ab initio Multi-State Multi-Reference Møller-Plesset Second-Order Perturbation Theory (MSMRMP2). The energy range up to 6.5 eV is taken into consideration. The lowest π–π* transition is calculated to have an energy of 3.65 eV in good agreement with experimental data. Several other π–π* transitions are predicted to have excitation energies of 4.93, 5.20, 5.47,...

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