D. Avcı, B. Dede, S. Bahçelī
Jun 15, 2017
Citations
0
Influential Citations
2
Citations
Journal
Journal of Molecular Structure
Abstract
Abstract In this study, the 2–ethoxythiazole molecule (C 5 H 7 NSO) 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, 1 H and 13 C 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.