DFT study of tautomerism in aklavinone

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Turkish Journal of Chemistry
Volume:37 Issue:4
DFT study of tautomerism in aklavinone

DFT study of tautomerism in aklavinone

Pages : 547-557

View : 16 | Download : 8

Publication Date : 0000-00-00

Article Type : Research Paper

Abstract :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/6-31Ginsert ignore into journalissuearticles values(d); and RB3LYP/6-31Ginsert ignore into journalissuearticles values(d,p);. Additionally, IR spectra of the tautomers were calculated. Moreover, the phenolate ions obtained from the most stable tautomer in water were considered, and the protonation of this tautomer at various possible sites was investigated quantum chemically.
Keywords : Aklavinone, tautomerism, anthracycline, daunomycin, DFT calculations

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