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

[摘要] 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.

[学科分类] 化学（综合）