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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 10, Number 3
BKCSDE 10(3)
March 20, 1989 

 
Title
Theoretical Studies of the Photochemical Behavior of Styrylquinoxaline
Author
Ja Hong Kim*, Mi Joo Kim, Ki Taek Lee, Yoon Sup Lee, Sang Chul Shim
Keywords
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 π,π*(S1) nature with the n,π*(S2) 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.
Page
227 - 230
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