Quantum-Chemical Study For Some β-Lactam Drevatives by using Hyper Chem Calculations

Abstract

In the present research, we studied the properties of   three β-lactam derivatives(C₁₈H₁₂N₂OS_{3 ,} C₂₅H₁₇FN₂O₃S and C₂₂H₁₉ClN₂O₅S₂₎. The study was carried out by using semi-empirical methods (ZINDO/1, ZINDO/S, and PM3), to identify the binding energy ∆E_b, heat effect of ∆H^of formation, and dipole moment for some β-lactam derivatives.   Inaddtion, the electronic transitions and vibration modes were computed for these compounds. HOMO and LUMO energies were calculated to determine the reactive sites of these compounds.

Keywords: β-lactam, Semi-empirical methods, Heat the formation.