期刊
TETRAHEDRON LETTERS
卷 52, 期 21, 页码 2737-2740出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.tetlet.2011.03.087
关键词
Triacetylphloroglucinol; Tautomerism; Structure; Spectral properties
资金
- State Funds for Scientific Research [DS/8220-4-0087-11]
According to computational predictions 1,1',1 ''-(2,4,6-trihydroxybenzene-1,3,5-triyl)triethanone (triacetylphloroglucinol) (TTT, form a) can exist in five tautomeric forms, among which 2,4,6-tris(1-hydroxyethylidene)-1,3,5-cyclohexanetrione (form e) exhibits thermodynamic stability comparable to that of form a. X-ray investigations reveal that the compound exists in form a in the crystalline solid phase. Analysis of the arrangement of atoms involved in the three intramolecular H-bonds, responsible for the stabilization of tautomer a by 55.4 kcal/mol, suggests that there could be fast H atom (proton) transfer within the hydrogen bonds, bringing about the transformation of a into e and vice versa. Such an effect could explain the unique behaviour and spectral properties of TTT in solutions. (C) 2011 Elsevier Ltd. All rights reserved.
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