Quantum Mechanical Study, Spectroscopic (FT-IR, FT-Raman and UV-Vis) Study, NBO, NLO Analysis and Molecular Docking Studies of 2-Ethoxy-4-(Pyridine-2yliminomethyl)-Phenol

Experimental and theoretical investigations on the molecular structure, electronic and vibrational characteristics of 2-ethoxy-4-(pyridine-2yliminomethyl)-phenol (2E4P2P) were presented. The vibrational frequencies were calculated by structure optimization based on DFT/B3LYP with 6-311++G(d,p) basis set. The simulated vibrational spectra of the molecule had shown good agreement with the observed spectra. The stability and charge delocalization of the title molecule were studied by natural bond orbital (NBO) analysis. The energy gap of the molecule was calculated with highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO). The electronic transition was studied by UV-Vis analysis of the title molecule with same level of basis set. The non-linear optical (NLO) behavior, in terms of dipole moment, polarizability and first order hyperpolarizability, molecular electrostatic potential (MEP) and thermodynamic properties of the title compound were also calculated. Gauge independent atomic orbital (GIAO) method was used to calculate the H-1 and C-13 nuclear magnetic resonance (NMR) chemical shift values of 2E4P2P. Molecular docking studies were performed by Schrodinger software to establish the information about the interactions between the topoisomerase DNA gyrase enzymes and the novel compound.