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

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

June 19, 2021 Chemical Science 0

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 optimized geometries, are presented in this work. Using the Gaussian-09 program, the geometrical structure and some physical properties such as standard heat of formation, dipole moment, and total energies were calculated. The total energies of the reactants, activation energies, transition states, and end products were compared. In the vacuum phase, all calculations are reported. According to the findings, some of the substituted organic groups can be used as carrier linkages for the acidic cefpodoxime drug. The calculations revealed that using a quantum mechanics account to evaluate whether organic groups can be substituted in drug derivatives as drug-related carrier groups and used as treatment drugs is a strong possibility.

Author (S) Details

Prof. Dr. R. M. Kubba
Department of Chemistry, College of Science, University of Baghdad, Jadiriya, Baghdad, Iraq.

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