Abstract
Density functional theory (DFT) method has many applications in relation to biological as well as NLO behaviour. It emerged as the most economically viable method for studying molecular structure. DNP2PAH is a synthesized compound with hydroxy derivatives that has undergone experimental and computational evaluation by DFT while being employed in a solvation research inquiry with a variety of solvents (protic, aprotic and non-polar solvents). DNP2PAH has been optimized and parameters were correlated for gas and solvents solvents [C2H3N, DMSO(aprotic), C2H6O, CH3OH(protic) and non-polar solvent (C6H6)]. FT-IR, FT-Raman, and UV-Vis spectrum has been computed and described in relation to practical analyses. It is revealed that observed and computational spectra are very similar. NBO technique utilized second order Fock matrix to assess the donor-acceptor correlations. The prominent interactions p*(C11-C12) - p*(C13-C14) with the highest stabilization energy of 208.65 kcal/ mol. Among solvents, benzene has the least softness (0.35496 (eV)) and the greatest energy gap (2.81721 (eV)). Global descriptors and molecular reactivity of the molecule were significantly changed by the liquids. Substance being studied possesses exceptional NLO (non-linear optical) properties. ELF, LOL and RDG enacted for both the gas phases and solvents. Whereas to convince the biological properties drug-likeness and biological score prediction were utilized. Additionally, this substance follows Lipinski's rule of five, which suggests that, in theory, taking an oral dose of such substances shouldn't be problematic. Results of molecular docking exemplified that the ligand under study is potent drug for anti-tuberculosis and anti-mycobacterium. (c) 2023 Elsevier B.V. All rights reserved.