Electronic Structure And Vibrational Analysis Of Norclozapine (8-Chloro-11-Piperazine-1-Yl-5H-Dibenzo[B,E] [1,4]Diazepine)

Abstract

Introduction: N-desmethyl clozapine or norclozapine is a benzodiazepine substituted with chloro and piperazino groups which is a major metabolite of clozapine; a potent and selective 5-HT2C serotonin receptor antagonist. It has a role as a metabolite, a delta-opioid receptor agonist, and a serotonergic antagonist. It is a dibenzodiazepine, a member of piperazines, and an organochlorine compound.

Methods: The structure and the ground state energy of the molecules under investigation have been analyzed employing the DFT / B3LYP level. The optimized geometry and their properties such as equilibrium energy, frontier orbital energy, dipole moment, and vibrational frequencies have been used to understand the activity of Norclozapine.

Results: The calculated highest occupied molecule orbital or HOMO and the lowest unoccupied molecular orbital or LUMO energies show that charge transfer within the molecule. The vibrational spectra of IR and Raman have been interpreted with the help of the B3LYP level of theory with the 6-31G basis set from the Density function theory.

Conclusions: The optimized structural parameters such as bond lengths, and bond angle were determined at B3LYP level theory with a 6-31G basis set. Simulation work of Norclozapine is in process. Simulation report of Norclozapine we will report very soon.