DFT study of sertraline hydrochloride antidepressant drug

ContextThe global reactivity and molecular stability of sertraline hydrochloride (SHCl) are predicted for chemical and photo-biological applications. SHCl has a wide indirect HOMO-LUMO gap of about 4.77 eV. The p orbital states of nitrogen and chlorine atoms play the main role in HOMO and LUMO energy levels. Maximum optical transitions are observed at the energy range of 4.96 to 5.64 eV. The main reflectivity occurs at the ultraviolet energy range of 5.51 to 6.16 eV. Obtained high absorption in the ultraviolet region is in good agreement with experiments. It is found that SHCl can be used in new antidepressant drugs.Methods Optoelectronic properties of SHCl was performed using density functional theory (DFT) calculations as implemented in WIEN2k package. The generalized gradient approximation (GGA) and the Modified Becke and Johnson (mBJ) potential are used for calculation of the exchange-correlation potentials.