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

Abstract

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.

Keywords

References

  1. J. Korean Chem. Soc. v.20 Sang Chul Shim;Myung Ho Hyun;Seung Han Lee
  2. Korean Biochem. J. v.9 Sang Chul Shim;George S. Hammond
  3. Sang Chul Shim;Myung Ho Hyun;Kyu Ho Chae
  4. J. Chem. Phys. v.21 no.466 R. Pariser;R. G. Parr
  5. Trans. Faraday Soc. v.49 J. A. Pople
  6. J. Amer. Chem. Soc. v.98 J. Jung;C. A. Chin;P.-S. Song
  7. Z. Phys. Chem. v.13 N. Mataga;K. Nishimoto
  8. Int. J. Quantum Chem. no.2 P.-S. Song;C. A. Chin;I. Yamazaki;H. Baba
  9. J. Chem. Phys. v.50 H. Baba;S. Suzuki;T. Takemura
  10. J. Chem. Soc. I. G. Ross
  11. J. Org. Chem. v.28 S.D. Work;C. R. Hauser
  12. J. Amer. Chem. Soc. v.87 P. Beak;J. Bonham
  13. J. Amer. Chem. Soc. v.96 P.-S. Song;M. Sun;A. Koziolowa;J. Koziol
  14. Photochem. Photobiol. v.21 P.-S. Song;W. W. Mantulin;D. McInturff;I. C. Felkner;M. L. Halter
  15. J. Phys. Chem. v.74 P.S. Song;W.H. Gordon III
  16. J. Amer. Chem. Soc. v.86 G.S. Hammond;C.A. Stout;A.A. Lamola