Solvent impact on electronic, photochemical, molecular structure, topology studies, and the antihistamine activity of 2-(2-Benzylphenoxy)-N,N-dimethylethanamine

Abstract

In the present study, Density functional theory (DFT) is used for the analysis of molecular structure of 2-(2-Benzylphenoxy)-N, N-dimethylethanamine (2BNDA). The optimization of the title compound were calculated by the method B3LYP/6–311++G (d,p) basis set in gas phase. Frequency assignments of the vibrational spectra were carried with potential energy distribution (PED). The electronic properties namely UV–Vis, HOMO-LUMO, MEP maps have been obtained by IEFPCM model with different solvation effects which is based TD-DFT method. The donor and acceptor charge transfer mechanism has been explained by the natural bond orbital investigation and its maximum for π* (C6 – C10) → π* (C3 – C9) with a value 216.33 Kcal/mol for the title compound. Furthermore, the electrophilic and nucleophilic regions have been shown by Fukui function analysis. The electron localization function (ELF), Localized orbital locator (LOL) with contour maps and RDG has been depicted to know the chemically active regions. Finally, a molecular docking study is carried out to investigate antihistamine activity of the title compound.