COMPARATIVE STUDY OF THE STRUCTURE OF RHODANINE, ISORHODANINE, THIAZOLIDINE-2,4-DIONE, AND THIORHODANINE
Keywords:
ab initio calculations, IR spectra, structure, tautomerismAbstract
Ab initio (HF and МР2 level) and semiempirical (AM1, РМЗ, MNDO) calculations on the relative stabilities and structures of the potential tautomeric forms of rhodanine, isorhodanine, thiazolidine-2,4-dione, and thiorhodanine are reported. It is shown that ab initio calculations predict as most stable thiooxo, oxothio, dioxo and dithio tautomers, respectively. These results correspond to the known experimental data. Infrared spectra of investigated compounds were recorded for the region 4000-150 cm -1 and the characteristic bands were compared with ab initio calculated frequencies at HF/3-21G*`*` level.
How to Cite
V. Enchev, S. Chorbadjiev, B. Jordanov Chem. Heterocycl. Compd. 2002, 38, 1110. [Khim. Geterotsikl. Soedin. 2002, 1268.]
For this article in the English edition, see DOI https://doi.org/10.1023/A:1021217617954
