Journal of the Korean Chemical Society (대한화학회지)

Korean Chemical Society (대한화학회)
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Determination of Reactivities by Molecular Orbital Theory (Ⅹ). $S_N2$ Retention Mechanism at a Carbonyl Carbon

화학반응성의 분자궤도론적 연구 (제10보). 카르보닐 탄소에서의 $S_N2-$보존형 메카니즘

  • 이익춘 (인하대학교 이과대학 화학과)
  • Published : 1977.02.28
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Abstract

Bimolecular substitution of $Cl^-$ at carbonyl carbon of $CH_3COCl$ has been investigated MO theoretically by calculating energy profiles (EHT) and electronic distribution (CNDO/2) for frontside and backside attacks at several distances of approach. Considerations of other experimental and MO data together with these calculations support the $S_N2-$retention mechanism for the substitution at carbonyl carbon.

$CH_3COCl$의 카르보닐 탄소에서의 $Cl^-$의 2분자 치환반응을 여러 거리에서 전방 및 후방 공격할 때의 에너지 변화(EHT)와 전자분포(CNDO/2)를 계산함으로서 분자궤도론적으로 연구하였다. 다른 실험 및 MO결과들과 함께 검토하여 본 결과 이 치환반응은 $S_N2-$보존형 메카니즘을 알았다.

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