Chem. J. Chinese Universities ›› 1982, Vol. 3 ›› Issue (4): 509.

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APPLICATION OF MOLECULAR ORBITAL METHOD TO DYE CHEMISTRY (V)——Computation of the Absorption Spectrum of Anthraquinone Derivatives by P.P.P.-SCF-CI Method

Li Zhongshi, Cheng Lubo   

  1. Dalian Institute of Technology, Dalian
  • Received:1981-06-02 Online:1982-12-24 Published:1982-12-24

Abstract: In order to study the relationships between color and constitution of anthraquinone dyes, a calculated model of hydroxy derivative of anthraqui-none is designed. The bond orders, electron densities and transition energies of 9 dyes were computed by means of the Pariser-Parr-Pople-SCF-Configuration Interaction method. The good result agreement with the experiment values is observed and well discussed.

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