Vibrational, NMR and UV–Visible spectroscopic investigation, VCD and NLO studies on Benzophenone thiosemicarbazone using computational calculations

• The optical and NLO impact on the structure of Benzaldehyde-thiosemicarbazone analyzed.
• The active electronic and NLO properties found in the compound.
• The VCD analysis explore unequal optical path in the compound.
• The Gibbs free energy make sure the thermodynamic stability.

In order to explore the unbelievable NLO property of prepared Benzophenone thiosemicarbazone (BPTSC), the experimental and theoretical investigation has been made. The theoretical calculations were made using RHF and CAM-B3LYP methods at 6-311++G(d,p) basis set. The title compound contains CS ligand which helps to improve the second harmonic generation (SHG) efficiency. The molecule has been examined in terms of the vibrational, electronic and optical properties. The entire molecular behavior was studied by their fundamental IR and Raman wavenumbers and was compared with the theoretical aspect. The molecular chirality has been studied by performing vibrational circular dichroism (circularly polarized infrared radiation). The Mulliken charge levels of the compound ensure the perturbation of atomic charges according to the ligand. The molecular interaction of frontier orbitals emphasizes the modification of chemical properties of the compound through the reaction path. The enormous amount of NLO activity was induced by the Benzophenone in thiosemicarbazone. The Gibbs free energy was evaluated at different temperature and from which the enhancement of chemical stability was stressed. The VCD spectrum was simulated and the optical dichroism of the compound has been analyzed.

Generally, the evaluation of UV/Vis spectrum is providing the information regarding the structure and whether the organic molecule has optical and NLO properties were enabled or not. The calculated energy gap of the molecule was found to be in semiconducting region and their excitation was also assigned to n → π* transition and belongs to quartz ultraviolet region. The hyperpolarizability function of the compound was found to be higher than urea and it ensures that the present compound possessing good NLO properties. In this present compound, NLO mechanism was induced further more due to the presence thiosemicarbazone groups.Figure optionsDownload as PowerPoint slide