Molecular, Spectroscopic, NBO and NLO Properties of 4-Methyl-5-thiazoleethanol: A Comparative Theoretical Study


DEDE B. , Avci D., VARKAL D., BAHCELI S.

ACTA PHYSICA POLONICA A, vol.134, no.6, pp.1083-1091, 2018 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 134 Issue: 6
  • Publication Date: 2018
  • Doi Number: 10.12693/aphyspola.134.1083
  • Title of Journal : ACTA PHYSICA POLONICA A
  • Page Numbers: pp.1083-1091

Abstract

In this work, the 4-methyl-5-thiazoleethanol (C6H9NSO) molecule was studied by using the experimental spectroscopic techniques (UV-vis in three different solvents and the Fourier transform infrared spectroscopies) and density functional theory calculations. The molecular geometric parameters, vibrational wavenumbers, high-occupied-low-occupied molecular orbitals energies, H-1 and C-13 NMR chemical shift values, molecular electrostatic potential, natural bond orbitals, and nonlinear optical properties of the 4-methyl-5-thiazoleethanol were performed by using the B3LYP, B3LYP-GD3 and HSEH1PBE levels of density functional theory with 6-311++ G(d, p) basis set. The spectral results obtained from the quantum chemical calculations of 4-methyl-5-thiazoleethanol are in a good agreement with the experimental results.