Electronic Structure and Photoreactivity of N-Methyllutione

N-메틸루티돈의 電子構造와 光化學反應性에 關한 硏究

  • Shim Sang Chul (Division of Chemical Science, Korea Advanced Institute of Science) ;
  • Hyun Myung Ho (Division of Chemical Science, Korea Advanced Institute of Science) ;
  • Chae Kyu Ho (Division of Chemical Science, Korea Advanced Institute of Science)
  • 심상철 (韓國科學院 化學 및 化學工學科) ;
  • 현명호 (韓國科學院 化學 및 化學工學科) ;
  • 채규호 (韓國科學院 化學 및 化學工學科)
  • Published : 1977.12.30


The electronic structures of 4-pyridone and lutidone are studied by the SCF MO-CI PPP method and by the configuration analysis method. The spectral data are consistent with the values calculated by the method. The polarization of $S_1({\pi},{\pi}^*)$ state is along the long molecular axis in both compounds. The lowest $({\pi},{\pi}^*)$1 state shows significant charge transfer (16∼18%) from ${\pi}$ bonding orbital of C=O moiety to ${\pi}^*$ antibonding orbital of divinyl amine moiety. The lowest triplet state shows much larger charge transfer (24∼29 %) but in opposite direction compared to that of $S_1({\pi},{\pi}^*)$ state.



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