Spectroscopic and quantum chemical calculation study on 2–ethoxythiazole molecule

Add time:09/01/2019    Source:sciencedirect.com

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, 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.

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