Synthesis of 5-(5-methyl-benzofuran-3-ylmethyl)-3H- [1, 3, 4] oxadiazole-2-thione and investigation of its spectroscopic, reactivity, optoelectronic and drug likeness properties by combined computational and experimental approach

Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
Sudhir M HiremathStevan Armaković

Abstract

This paper reports the synthesis of 5-(5-methyl-benzofuran-3-ylmethyl)-3H- [1, 3, 4] oxadiazole-2-thione (5MBOT) and characterization by FT-IR, FT-Raman, 1H NMR, 13C NMR and UV spectral studies. The density functional theory (DFT) calculations have been executed for the 5MBOT using B3LYP/6-31++G (d, p) basis set. The fundamental modes of the vibrations were designated by the potential energy distribution (PED), and the computed and experimental values support each other. The 1H NMR and 13C NMR chemical shifts of 5MBOT were estimated by gauge-including atomic orbitals (GIAO) method and compared with the experimental chemical shifts. The UV-Vis method used to study the visible absorption maxima (λmax) by using Time-Dependent DFT. Further, the Mulliken population analysis (MPA), natural population analysis (NPA) charges, thermodynamic properties at different temperatures were presented. The calculated HOMO and LUMO energies show that charge transfer within the molecule. The natural bonds orbital (NBO) also computed. Optoelectronic properties have been carried out by combination of DFT calculations and molecular dynamics (MD) simulations, in order to assess the potential of this structure for applications in organic electronics. Fu...Continue Reading

Citations

Jan 2, 2021·Forensic Science International : Synergy·Nicole S Jones, Jeffrey H Comparin

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