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[摘要]：Selenium analog of maltol, 3-hydroxy-2-methyl-4H-pyran-4-selenone (1) was prepd. by direct selenylation of maltol by in situ formed P2Se5. Geometries and energies of three possible products of maltol selenylation, 1, 3-hydroselenyl-2-methyl-4H-pyran-4-one (2) and 3-hydroxy-2-methyl-4H-selenin-4-one (3), as well as their possible tautomers, were calcd. at B1LYP[11]/6-311++G(d,p) level of theory. Crystal structure of 1 was detd. to prove its structure. The lowest energies are always predicted for the keto-enol tautomer. Investigation of IR and NMR spectra clearly indicate that the oxygen atom of exocyclic keto group on maltol was replaced by selenium. Exptl. crystallog. results support this conclusion. |
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