Journal of the Korean Chemical Society (대한화학회지)

Korean Chemical Society (대한화학회)
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Pertubation MO Treatments for Stabilization Energy of Radical Reaction and Bond Dissociation Energy of Some Hydrocarbons

탄화수소류의 결합해리에너지와 라디칼 반응의 안정화에너지에 대한 섭동분자궤도론적 연구

  • 이갑룡 (효성여자대학교 사범대학 화학교육과) ;
  • 서만철 (한국기계연구원 기업기술훈련원) ;
  • 김호순 (영남대학교 이과대학 화학과)
  • Published : 19900300
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Abstract

PMO (Pertubation Molecular Orbital) energies, ${\delta}E$, 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.

탄화수소류에 대해서 PMO (Pertubation Molecular Orbital) 방법으로 NBMO (Nonbonding Molecular Orbital) 계수를 구하여 안정화에너지 ${\delta}E$를 계산하였다. 그 결과 ${\delta}E$값은 라디칼 반응의 활성화에너지, 결합해리에너지 및 방사선 조사시 생성되는 생성물의 생성확률(G 값)과 좋은 상관성을 보였다.

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