| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5161224 | Journal of Molecular Structure | 2017 | 8 Pages |
Abstract
In this study, the 2-ethoxythiazole molecule (C5H7NSO) which is a member of the fiveâmembered heterocyles with one nitrogen atom group has been investigated by using the experimental UV-vis (in three different solvents) and FTâIR spectral results as well as some magnetic properties. Furthermore, the calculated molecular geometric parameters, vibrational wavenumbers, HOMO-LUMO energies, 1H and 13C 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.
Related Topics
Physical Sciences and Engineering
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Authors
Davut Avcı, Bülent Dede, Semiha Bahçeli, Döndü Varkal,