DFT calculations on quetiapine hemifumarate as a pharmaceutical compound for the treatment of schizophrenia

In this work, the optimization calculations were carried out on quetiapine hemifumarat, 4, and itsanalogues, using B3LYP/6-31G(d) level of theory. The DFT calculations clarified a boatstructure for dibenzothiazepine moiety of the molecule in which piperazine moiety has a chairconformation. Thermal energies (E), enthalpies (H), and Gibbs free energies (G) of quetiapineand its analogues, were calculated at the B3LYP/6-31G(d) level. The chemical hardness (η),chemical potential (μ), dipole moment (D), electrophilicity (ω) and the maximum amount ofelectronic charge, ΔNmax, were determined.

کلیدواژه ها:

DFT calculation ، quetiapine hemifumarate ، pharmaceutical