Volume : 2, Issue : 2, APR 2018

QUANTUM MECHANICAL CALCULATIONS for REACTION PATH of O-R BOND RUPTURE in SOME CEFPODOXIME PRODRUGS

Rehab Majed Kubba

Abstract

This work is unrestricted Hartree Fock (UHF) quantum mechanical calculations of proton transfer (PT) and reaction path of (O-R) bond rupture energies in nine cefpodoxime ester prodrugs derivatives, at their equilibrium geometries, in addition to some physical properties such as heat of formation, total energy, dipole moment and the energy difference of EHOMO and ELUMO (ΔEHOMO-LUMO) energy levels, using Gaussian-09 program. Comparisons were done between the total energies of the reactants, end products, activation energies and transition states. The calculations are reported in the vacuum phase. The results showed that some substituted organic groups can be used as carrier linkages for the acidic cefpodoxime drug, and others can't be.

Keywords

Cefpodoxime proxetil ester derivatives, O-R bond rupture.

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