Article ID Journal Published Year Pages File Type
5161133 Journal of Molecular Structure 2017 19 Pages PDF
Abstract
Three dichloroacetate derivatives of hydroxyanthraquinone were synthesized. NMR studies showed that only monoesterified derivative compound 1 had a tautomerization. Since monoetherified derivative of hydroxyanthraquinone did not show tautomerization, a hypothesis that nucleophilicity played an important role in the tautomerization was proposed. The molecular structures of monoesterified derivative compound 1 and diesterified derivative compound 2 were calculated by using DFT method, and the result showed that the electronic density of carbonyl at 9-position of compound 1 was much larger than that of compound 2, which indicated that the hypothesis mentioned above was reasonable.
Related Topics
Physical Sciences and Engineering Chemistry Organic Chemistry
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