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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 34, Number 2
JKCSEZ 34(2)
April 20, 1990 

 
Title
Pertubation MO Treatments for Stabilization Energy of Radical Reaction and Bond Dissociation Energy of Some Hydrocarbons

탄화수소류의 결합해리에너지와 라디칼 반응의 안정화에너지에 대한 섭동분자궤도론적 연구
Author
Gab-Yong Lee, Man-Chul Suh, Ho-Soon Kim, Byung-Kak Park

이갑룡, 서만철, 김호순, 박병각
Keywords
Abstract
탄화수소류에 대해서 PMO (Pertubation Molecular Orbital) 방법으로 NBMO (Nonbonding Molecular Orbital) 계수를 구하여 안정화에너지 δE를 계산하였다. 그 결과 δE값은 라디칼 반응의 활성화에너지, 결합해리에너지 및 방사선 조사시 생성되는 생성물의 생성확률(G 값)과 좋은 상관성을 보였다.

PMO (Pertubation Molecular Orbital) energies, δE, have been calculated from NBMO (Nonbonding Molecular Orbital) coefficient for some hydrocarbons by PMO method. It was found that the stabilization energies are correlated with activation energies, bond dissociation energies, and G-values observed from vapor phase radiolysis in the free radical reactions.

Page
136 - 142
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