Abstract
In this present work, structural, wave functional and electronic properties of 3-{(E)-[-(3,4-dichlorophe nyl)imino]methyl}benzene-1,2-diol are investigated by utilizing Gaussian 16W density functional theory tool. Optimized geometrical properties, wave functional properties like, localized orbital locators, electron localization functions and reduced density gradient are examined in aqueous phase. Band gap energies with solvation effect are calculated from HOMO-LUMO orbital's with different solvent molecules. Reactive sites are identified from MEP analysis in various solutions. Excited energies are calculated using TD-DFT method in different polar and non polar liquids. Intra molecular and intermolecular interactions are studied by NBO method to explain the charge transfer within the molecules. Spectroscopic (IR and Raman) wave numbers for headline compound are predicted computationally in monomer and dimer form. Moreover, adsorption, metabolism, excretion, distribution with toxicity are computed. Finally, to find biological and anticancer activities of title compound molecular docking study is performed. (C) 2021 Elsevier B.V. All rights reserved.