First principles study of nonlinear optical, electronic properties and absorption spectra of some anti-HIV drugs: a comparative approach

This study examines electro-optical, nonlinear optical (NLO) and electronic properties, global reactivity descriptors and UV-vis spectra of ten anti-HIV drugs both in gas and water mediums using density functional theory (DFT) based B3LYP/6-311+G(d,p) and omega B97XD/6-311+G(d,p) procedures. TD-DFT technique with the two functionals has been used to compute the absorption spectra of these drugs in both the mediums. A comparative analysis of the outcomes has been presented in order to predict better NLO, electronic properties and chemical descriptors of these drugs. It is found that, these parameters are strengthened in water medium. Further, certain anti-HIV drug molecules possess NLO characteristics making them potentially useful materials for NLO applications.