Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Theoretical Studies of the Photochemical Behavior of Styrylquinoxaline

  • Kim, Ja-Hong (Department of Chemistry Education, Chonbuk National University) ;
  • Kim, Mi-Joo (Department of Pharmacy, College of Pharmacy, Chunnam National University) ;
  • Lee, Ki-Taek (Department of Chemistry, Korea Advanced Institute of Science and Technology) ;
  • Lee, Yoon-Sup (Department of Chemistry, Korea Advanced Institute of Science and Technology) ;
  • Shim, Sang-Chul (Department of Chemistry, Korea Advanced Institute of Science and Technology)
  • Published : 1989.06.20
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Abstract

The lowest excited state of styrylquinoxaline (StQx) has been studied by the SCF-MO-CI P-P-P and MM2 method. Results suggest that the lowest excited state is of a ${\pi},{\pi}^{\ast}(S_1$) nature with the n,${\pi}^{\ast}(S_2)$ state lying slightly above it. On the basis of these calculations the observed electronic spectra are discussed. The calculated absorption spectra are qualitatively similar to experimental ones with their characteristic visible bands. MM2 force field calculation suggested that the postulated conformers are different from each other in energy and planarity and are seperated by a barrier of about 4 Kcal/mole.

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