Ab Initio and Density Functional Theory (DFT) Study on Benzodiazepines

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.