Theoretical Study of the Alkaline Hydrolysis of an Oxo-β-Lactam Structure

• Published in: The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Vol. 103; no. 44; pp. 8879 - 8884
• Main Authors: Coll, Miguel, Frau, Juan, Vilanova, Bartolomé, Donoso, Josefa, Muñoz, Francisco, Blanco, Francisco García
• Format: Journal Article
• Language: English
• Published: American Chemical Society 04.11.1999

Various potential mechanisms for the alkaline hydrolysis of an oxo-β-lactam in the gas phase (Scheme ) were examined in the light of ab initio data obtained at the RHF/6-31+G*//RHF/6-31+G* and MP2/6-31+G*//MP2/6-31+G* levels. The influence of the solvent was also examined from IPCM (isodensity polar...