Some isomers and tautomers of goitrin – A DFT treatment

  • Lemi Türker Department of Chemistry, Middle East Technical University, Üniversiteler, Eskişehir Yolu No: 1, 06800 Çankaya/Ankara, Turkey
Keywords: goitrin, 5-vinyloxazolidine-2-thione, isomer, tautomer, density functional


Goitrin is a molecule found in some goitrogenic plants. In the present study goitrin an its 1,3-proton tautomer, as well as the isomeric structures constructed by sulfur-oxygen replacement in the goitrin and its tautomer are considered within the restrictions of density functional theory at the level of B3LYP/6-31++G(d,p). All the structures considered presently are thermally favored and electronically stable at the standard states. On the other hand, in the presence of magnesium dication goitrin undergoes decomposition by the rapture of one of the C-O bonds. The effect of magnesium dication on the tautomer of goitrin is not so drastic but causes some conformational changes. Various geometrical and quantum chemical data have been collected and discussed, including IR and UV-VIS spectra.


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How to Cite
Türker, L. (2024). Some isomers and tautomers of goitrin – A DFT treatment . Earthline Journal of Chemical Sciences, 11(3), 417-435.