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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 31, Number 2
JKCSEZ 31(2)
April 20, 1987 

The Theoretical Studies for the π-Binding Energy of Hydrocarbons Using the Molecular Connectivity (Ⅰ)

Molecular Connectivity 법에 의한 탄화수소들의 π-결합에너지에 관한 이론적 연구 (제 1 보)
Ui Rak Kim, Jong Guk Eun, Myung-Jae Lee, Sang Hae Kim

김의락, 은종국, 이명재, 김상해
불포화고리 아닌 화합물(unsaturated acyclic hyrocarbons)과 불포화고리 화합물(unsaturated acyclic hyrocarbons) 153가지에 대한 π-결합에너지를 Huckel 분자궤도 함수론적으로 계산한 값 사이의 관계가 대단히 잘 일치함을 알 수 있고, Molecular Connectivity Index 중 일차 valence connectivity index, 1χν가 Eπ와 좋은 상관관계가 있다.

π-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 π-binding energy and π-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 Eπ and 1χν(the first order valence connectivity index).

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