Spectroscopic and quantum chemical calculation study on 2-ethoxythiazole molecule
JOURNAL OF MOLECULAR STRUCTURE, cilt.1138, ss.110-117, 2017 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 1138
- Basım Tarihi: 2017
- Doi Numarası: 10.1016/j.molstruc.2017.03.001
- Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Sayfa Sayıları: ss.110-117
- Süleyman Demirel Üniversitesi Adresli: Evet
Özet
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.