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

  • Ikchoon Lee (Department of Chemistry, Inha University)
  • 이익춘 (인하대학교 이과대학 화학과)
  • Published : 1977.02.28


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.



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