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Vol. 30 No. 6 (2018): Vol 30 Issue 6

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Quantum Mechanical Calculations for Reaction Path of O-R Bond Breakage in Some of Cefpodoxime Prodrugs

https://doi.org/10.14233/ajchem.2018.21225
R.M. Kubba
Department of Chemistry, College of Science, University of Baghdad, Jadiriya, Baghdad, Iraq

Corresponding Author(s) : R.M. Kubba

rehab_mmr_kb@yahoo.com

Asian Journal of Chemistry, Vol. 30 No. 6 (2018): Vol 30 Issue 6

Abstract

This work is Unrestricted Hartree Fock (UHF) quantum mechanical calculations of proton transfer and reaction path of (O-R) bond rupture energies in nine cefpodoxime prodrug derivatives of different substituted organic groups, at their optimize geometries. The calculation included geometrical structure, some of physical properties such as standard heat of formation, dipole moment and total energies, using Gaussian-09 program. Comparison was done between the total energies of the reactants, activation energies, transition states and end products. All the calculations are reported in the vacuum phase. The results showed that some of the substituted organic groups can be used as carrier linkages for the acidic cefpodoxime drug.

Keywords

Cefpodoxime proxetil ester derivatives O-R bond rupture
Kubba, R. (2018). Quantum Mechanical Calculations for Reaction Path of O-R Bond Breakage in Some of Cefpodoxime Prodrugs. Asian Journal of Chemistry, 30(6), 1291–1298. https://doi.org/10.14233/ajchem.2018.21225
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