DFT study of tautomerism in aklavinone
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Aklavinone has an anthraquinone-based chromophore and its backbone highly resembles the kernel of some anthracycline antibiotics that possess anticancer activity, e.g., daunomycin. Since aklavinone’s structure possesses many –OH groups and 2 keto groups, it is quite probable that certain tautomeric equilibria may occur. Presently, aklavinone prototropic tautomers possessing embedded anthraquinone moiety have been investigated quantum chemically by using density functional theory at the levels of RB3LYP/6-31G(d) and RB3LYP/6-31G(d,p).
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DFT study of tautomerism in aklavinone
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DFT study of tautomerism in aklavinone
Tìm kiếm theo từ khóa liên quan:
Journal of Chemistry DFT calculations Anthraquinone-based chromophore Chromophoric moiety Electron-deficient o-quinoid pyronesGợi ý tài liệu liên quan:
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