STRUCTURE DETERMINATION, VIBRATIONAL BANDS AND CHEMICAL SHIFT ASSIGNMENTS OF 3-(4-(3-(2,5-DIMETHYLPHENYL)-3-METHYLCYCLOBUTYL)THIAZOL-2-YL)-2-(O-TOLYL)THIAZOLIDIN-4-ONE: A COMBINED EXPERIMENTAL AND QUANTUM CHEMICAL DENSITY-FUNCTIONAL THEORY STUDIES


ŞEN F.

MACEDONIAN JOURNAL OF CHEMISTRY AND CHEMICAL ENGINEERING, vol.38, no.2, pp.183-196, 2019 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 38 Issue: 2
  • Publication Date: 2019
  • Doi Number: 10.20450/mjcce.2019.1679
  • Title of Journal : MACEDONIAN JOURNAL OF CHEMISTRY AND CHEMICAL ENGINEERING
  • Page Numbers: pp.183-196

Abstract

This paper report is an analysis of the title compound by means of X-ray crystallography, FT-IR, NMR and DFT calculations, in the context of structural and spectral characterization. The crystal and molecular structures of the compound were determined by single-crystal X-ray diffraction (SCXRD). Fourier Transform Infrared (FTIR) spectrum was recorded in the range from 400 cm(-1) to 4000 cm(-1). The H-1 and C-13 nuclear magnetic resonance (NMR) spectra were also recorded. DFT calculations were employed to support X-ray molecular geometry and calculate IR and NMR (H-1 and C-13) spectral bands. The structural (bond lengths, bond angles, torsion angles) and spectral (vibrational modes and chemical shifts) parameters obtained from DFT levels (B3LYP/6-31G(d,p) and B3LYP/6-31G+(d,p)) were compared with experimental findings, and an excellent harmony between the two data was ascertained.