Spectra, electronic structure and molecular docking investigations on 3-(phenyl(p-tolylamino)methyl)naphthalen-2-ol – An experimental and computational approach

Abstract A combined experimental and theoretical study on synthesis, molecular structure, vibrational analysis, natural bond orbitals, electronic structure, hyperpolarizability, thermochemical properties has been reported for 3-(phenyl(p-tolylamino)methyl) naphthalen-2-ol (PTMN). The FT-IR spectrum was recorded in the range 4000–400 cm −1 and FT-Raman spectrum was recorded in the range 4000–50 cm −1 . Sadlej pVTZ basis set was used to calculate the molecular geometry and the vibrational spectra. Natural bond orbital analysis (NBO) were calculated for PTMN using Density Functional Theory (DFT) based on B3LYP/6-311G(d,p) model chemistry. The potential energy distribution (PED) was derived to deepen the understanding on different modes of vibrations which are contributed by respective wavenumber. The molecular structure of PTMN was confirmed also with the simulation of NMR spectrum was performed using GIAO strategy by using B3LYP/6-311G(d,p). The non-linear nature of PTMN was confirmed by hyperpolarizabilty examination. The docking results suggest that the PTMN might exhibit inhibitory activity against protein induce Alopecia disease. The experimental UV–Visible spectra was recorded in the region of 600–200 nm and correlated with simulated spectra by suitable solvated PBEPBE/6-311G(d,p) model. The properties of HOMO-LUMO energies were measured by DFT approaches. In addition, the molecular electrostatic potential (MEP) was computed and investigated. Thermal properties are theoretically calculated that are obtained from the thermochemistry results against a range of temperatures.