Abstract
(1E) N-Hydroxy-3-(1H-imidazol-1-yl)-1-phenylpropan-l-imine (H3IPI) is a precursor to potential antifungal agents and was subjected to experimental and simulated spectroscopic (UV, FT-IR, FT-Raman as well as H-1 and C-13 NMR) characterization. Density functional theory, Hartree-Fock fundamental wavenumbers and intensity of the modes are interpreted with the aid of structure optimizations and normal force field computations. The complete wavenumbers assignments of H3IPI were made on the basis of potential energy distribution of each vibrational mode. The electronic and excited state properties have been determined by time dependent-density functional theory method. The responsiveness parameters as chemical potential, global hardness, and electrophilicity index have also been calculated. The scaled B3LYP/6-311++G (d,p) calculations showed better coincidence with the experimental findings of H3IPI over the other computation method. Molecular electrostatic potential and thermodynamic properties of the title compound were also investigated. In addition, Mulliken and natural charges distribution, non-linear optics properties as well as natural bond orbital analysis of the title molecule were calculated and interpreted. Theoretical calculations of the NMR chemical shifts of H3IPI were carried out through CIAO method at B3LYP/6-311++G (d,p) level and the results were compared with the experimental values. (C) 2018 Elsevier B.V. All rights reserved.