Journal of the Korean Chemical Society (대한화학회지)

Korean Chemical Society (대한화학회)
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The Theoretical Studies for the $\pi$-Binding Energy of Hydrocarbons Using the Molecular Connectivity (I)

Molecular Connectivity 법에 의한 탄화수소들의 $\pi$-결합에너지에 관한 이론적 연구 (제 1 보)

  • Ui Rak Kim (Department of Chemistry, Keimyung University) ;
  • Jong Guk Eun (Department of Chemistry, Keimyung University) ;
  • Myung-Jae Lee (Department of Chemistry, Catholic University Medical College) ;
  • Sang Hae Kim (Department of Chemistry, Keimyung University)
  • 김의락 (계명대학교 자연대학 화학과) ;
  • 은종국 (계명대학교 자연대학 화학과) ;
  • 이명재 (가톨릭대학 의과부 화학과) ;
  • 김상해 (계명대학교 자연대학 화학과)
  • Published : 1987.04.20
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Abstract

$\pi$-Binding energy of the 153 kinds of unsaturated acyclic polyenes and unsaturated cyclic polyenes has been calculated by the Kier's Molecular Connectivity Index. An excellent linear correlation is found between HMO $\pi$-binding energy and $\pi$-binding energy calculated by the Kier's Molecular Connectivity Index. In either class of unsaturated acyclic hydrocarbons and unsaturated cyclic hydrocarbon, the regression analysis reveals a highly significant linear correlation between $E_{\pi}$ and $^1{\chi}^v$ (the first order valence connectivity index).

불포화고리 아닌 화합물(unsaturated acyclic hyrocarbons)과 불포화고리 화합물(unsaturated acyclic hyrocarbons) 153가지에 대한 $\pi$-결합에너지를 Huckel 분자궤도 함수론적으로 계산한 $E_{\pi}$값과 Kier의 molecular connectivity index, $\chi$와 비교하여 계산한 값 사이의 관계가 대단히 잘 일치함을 알 수 있고, Molecular Connectivity Index 중 일차 valence connectivity index, $^1{\chi}^v$가 $E_{\pi}$와 좋은 상관관계가 있다.

Keywords

References

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