대한화학회지 (Journal of the Korean Chemical Society)

  • 제36권1호
  • /
  • Pages.38-43
  • /
  • 1992
  • /
  • 1017-2548(pISSN)
  • /
  • 2234-8530(eISSN)
대한화학회 (Korean Chemical Society)
권호 표지

스틸벤의 치환기 효과에 대한 분자궤도함수론적 해석

Mo Interpretation for the Substituent Effect of Stilbenes

  • 임성미 (효성여자대학교 사범대학 화학교육과) ;
  • 박병각 (효성여자대학교 사범대학 화학교육과) ;
  • 이갑용 (영남대학교 이과대학 화학과)
  • Lim Sung-Mi (Department of Chemical Education, Hyosung Women's University) ;
  • Park Byung-Kak (Department of Chemical Education, Hyosung Women's University) ;
  • Lee Gab-Yong (Department of Chemistry, Yeungnam University)
  • 발행 : 1992.02.20
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초록

치환 스틸벤 계열에 대해 HMO법으로 Hammett치환기 상수를 해석하였다. 이 계열에서 치환기 상수에 대한 유도효과와 공명효과의 기여를 양자화학적 지수로 취하여 계산한 이론값이 Hammett 치환기 상수 ${\sigma}_p$와 병행성이 있음을 알았으며 이 이론값으로 치환 스틸벤의 쌍극자능륙에 미치는 치환기 효과를 설명할 수 있었다. 아울러 이 화합물의 전자전이에 대한 최대 흡수파장$({\lambda}_{max})$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, ${\sigma}_p{^{th}}$, 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 ${\sigma}_p{^{th}}$ between two substituents for disubstituted stilbenes. It has been also found that transition optical spectra, ${\lambda}_{max}$ of the substituted stilbenes depend on difference between the HOMO and the LUMO energy as expected.

키워드

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