Comparative Study of the Structure of Rhodanine, Isorhodanine, Thiazolidine-2,4-dione, and Thiorhodanine |
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Authors: | V Enchev S Chorbadjiev B Jordanov |
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Institution: | (1) Institute of Organic Chemistry, Bulgarian Academy of Sciences, 1113 Sofia, Bulgaria;(2) Faculty of Chemistry, Sofia University, 1126 Sofia, Bulgaria |
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Abstract: | Ab initio (HF and MP2 level) and semiempirical (AM1, PM3, MNDO) calculations on the relative stabilities and structures of the potential tautomeric forms of rhodanine, isorhodanine, thiazolidine-2,4-dione, and thiorhodanine are reported. Ab initio calculations predict that the thiooxo, oxothio, dioxo, and dithio tautomers are the most stable. These results correspond to the known experimental data. Infrared spectra of the investigated compounds were recorded for the region 4000-150 cm-1, and the characteristic bands were compared with ab initio calculated frequencies at the HF/3-21G(*)* level. |
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Keywords: | ab initio calculations IR spectra structure tautomerism |
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