Abstract
Abstract Benzodiazepines block the activity of nerves in the brain and the central nervous system whenever it is exceeded. The benzodiazepine derivatives such as CZ and OZ have been taken to characterize the molecular structure by spectroscopic and computational (by B3LYP/HSEH1PBE with 6-311++G(d,p) basis set) methods to obtain chemical, electronic and biological properties. The structures CZ and OZ have been optimized and complete vibrational assignments have been obtained. The transparency and the electronic transitions have been analyzed by UV-Vis spectrum. The maximum wavelength and band gap value obtained by UV-Vis analysis have been compared with HOMO-LUMO values due to delocalization of electrons. Chemical bonding by ELF and LOL, inter and intra-fragments interactions have been explained by scatter graph. Furthermore, acceptor and donor orbitals and nucleophilic and electrophilic interactions were explained using NBO and Fukui analyses. Chemically reactive site has been shown by MEP due to electronegative regions. The interaction of ligand molecule with appropriate proteins has been obtained and hence neurotransmission activities in the brain have been explained.
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