Spectroscopic and quantum chemical calculation study on 2-ethoxythiazole molecule

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

JOURNAL OF MOLECULAR STRUCTURE, vol.1138, pp.110-117, 2017 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 1138
  • Publication Date: 2017
  • Doi Number: 10.1016/j.molstruc.2017.03.001
  • Journal Name: JOURNAL OF MOLECULAR STRUCTURE
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.110-117
  • Süleyman Demirel University Affiliated: Yes

Abstract

In this study, the 2-ethoxythiazole molecule (C5H7NSO) which is a member of the five-membered heterocyles with one nitrogen atom group has been investigated by using the experimental UV-vis (in three different solvents) and FT-IR spectral results as well as some magnetic properties. Furthermore, the calculated molecular geometric parameters, vibrational wavenumbers, HOMO-LUMO energies, H-1 and C-13 NMR chemical shift values and natural bond orbitals (NBO) of the title molecule have been calculated at the B3LYP and HSEH1PBE levels of theory with the 6-311++G(d,p) basis set. The spectral results obtained from the quantum chemical calculations are in good agreement with the experimental results. (C) 2017 Elsevier B.V. All rights reserved.