Ali Jafari
Department of Chemistry, Payame Noor University, P.O. BOX 19395-4697 Tehran, Iran
[ 1 ] - 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 its analogues, 1-5. These calculations were carried out using the B3LYP/6-31G(d) level of theory. The DFT calculations clarified a boat structure for dibenzothiazepine moiety of the molecule which piperazine moiety has a chair conformation. Thermal energies (E), enthalpies (H), and free energies (G) o...
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