Synthesis, X-ray structure, FT-IR, NMR (C-13/H-1), UV-Vis spectroscopy, TG/DTA study and DFT calculations on 2-(benzo[d]thiazol-2-ylthio)-1-((1s, 3s)-3-mesityl-3-methylcyclobutyl) ethan-1-one

Abstract

In this work, the structure named 2-(benzo[d]thiazol-2-ylthio)-1-((1s, 3s)-3-mesityl-3-methylcyclobutyl) ethan-l-one, the benzo [d] thiazole derivative, was studied both theoretically and experimentally. The compound was synthesized and characterized by FT-IR, NMR (H-1-C-13) and UV-Vis spectroscopies, TG/DTA thermal analysis method and single-crystal X-ray diffraction methods. The molecular geometry was obtained from the X-ray structure determination optimized using density functional theory (DFT/B3LYP) method with the 6-311G(d, p) basis set in ground state. The optimized structure parameters, vibrational modes, chemical shift values and calculated UV-Vis show good consistency with the experimental data. TG/DTA thermogram summarized the behavior of the sample material against temperature. Besides, frontier molecular orbitals and molecular electrostatic potential were performed at B3LYP/6-311G(d, p) level. (C) 2018 Elsevier B.V. All rights reserved.