Quantum-Chemical Analysis of Hetacillin Molecule via DFT and AB INITIO Methods

Abstract

For the first time quantum-chemical calculation of β-lactam antibiotic hetacillin molecule via DFT and AB INITIO methods with the optimization of geometry of all parameters by standard gradient method was performed. An optimized geometric and electronic structure of this compound (optimized bond lengths, valency angles and atomic charges) was obtained, and the total energy of the molecule was calculated. Its acid strength is theoretically estimated. It was found that the hetacillin molecule belongs to the class of weak OH acids.