Spectroscopic, thermodynamic properties and Fukui Function analysis of (4Z)-2-phenyl-1-{(E)-[4-propan-2-yl)benzylidene]amino}-4-[(thiophen-2-yl)methylidene]-1H-imidazol-5(4H)-one}

Abstract

In the present work, the compound (4Z)-2-Phenyl-1-{(E)-[4-propan-2-yl) benzylidene]amino}-4-[(thiophen-2-yl)methylidene]-1H-imidazol-5(4H)-one} is studied experimentally and theoretically. The calculations have been performed to compute optimized geometry, atomic charges and thermodynamic properties using Hartree Fock Theory (HF) and Density Functional Theory (DFT) with 6-311G basis set. The TD-DFT calculations were carried out using B3LYP with 6-311G basis set to determine the maximum absorption wavelength of the UV–Vis spectra for the title compound and have been compared with the experiment. Natural Bond orbital analysis has been carried out to study the stability of the molecule arises from hyperconjugative interactions; charge delocalization. The calculated HOMO-LUMO energies show that the charge transfer occurs within the molecule and its derivative. The HOMO-LUMO energies, the temperature dependence of the thermodynamic properties and the Fukui functions of the title compound are also studied. The vibrational analysis of the compound has also been carried out.