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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 21, Number 1
JKCSEZ 21(1)
February 20, 1977 

Determination of Reactivities by Molecular Orbital Theory (Ⅹ). SN2 Retention Mechanism at a Carbonyl Carbon

화학반응성의 분자궤도론적 연구 (제10보). 카르보닐 탄소에서의 SN2-보존형 메카니즘
Ikchoon Lee

CH3COCl의 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 Sn2-보존형 메카니즘을 알았다.

Bimolecular substitution of Cl- at carbonyl carbon of CH3COCl 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 SN2-retention mechanism for the substitution at carbonyl carbon.

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