Ayyob M. Bakry

Department of Physical Sciences, Chemistry Division College of Science, Jazan University, Jazan, Saudi Arabia

Publications

• Research Article   
  Ab Initio and Density Functional Theory (DFT) Study on Benzodiazepines
  Author(s): Musa E. Mohamed Babiker*, Ahmed A. Alzharani, Ayyob M. Bakry and Mohammed B. Hawsawi
  
  Quantum chemical calculations have been carried out to investigate the molecular structure, atomic charge and global reactivity descriptors of benzodiazepines such as EHOMO, ELUMO, ΔE(L-H), ionization potential, electron affinity, electronegativity, molecular hardness, dipole moment and shapes, were determined and used to identify the stability and reactivity of benzodiazepines. The optimized geometry and these parameters were obtained by Ab initio Restricted Hartree Fock (RHF) and Density Functional Theory (DFT) methods in gas phase and in aqueous phase with complete relaxation in the potential energy surface using the 6-31G basis set. Theoretical values are compared with the experimental data... Read More»
  DOI: 10.4172/0975-413X.16.5.469-474

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