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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 36, Number 1
JKCSEZ 36(1)
February 20, 1992 

 
Title
Mo Interpretation for the Substituent Effect of Stilbenes

스틸벤의 치환기 효과에 대한 분자궤도함수론적 해석
Author
Sung-Mi Lim, Byung-Kak Park, Gab-Yong Lee

임성미, 박병각, 이갑룡
Keywords
Abstract
치환 스틸벤 계열에 대해 HMO법으로 Hammett치환기 상수를 해석하였다. 이 계열에서 치환기 상수에 대한 유도효과와 공명효과의 기여를 양자화학적 지수로 취하여 계산한 이론값이 Hammett 치환기 상수 σp와 병행성이 있음을 알았으며 이 이론값으로 치환 스틸벤의 쌍극자능륙에 미치는 치환기 효과를 설명할 수 있었다. 아울러 이 화합물의 전자전이에 대한 최대 흡수파장(λmax)은 HOMO와 LUMO 에너지의 창에 의존됨이 확인되었다.

The Hammett's substituent constants were interpreted for substituted stilbenes by HMO method. The appropriate quantum chemical indices are chosen as independent contribution of the inductive and the resonance effects for substituent constants. It has been found that theoretical values, σpth, defined as sum of the net charge, self atom polarizability and difference in HOMO energy between substituted- and unsubstituted-stilbenes, correlated with experimental Hammett's substituent constants. The dipole moments were found to be correlated with differences in σpth between two substituents for disubstituted stilbenes. It has been also found that transition optical spectra, λmax of the substituted stilbenes depend on difference between the HOMO and the LUMO energy as expected.

Page
38 - 43
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