Raman optical activity of a flavone C-diglycoside: Aqueous solution conformations and absolute configuration
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The combination of experimental and theoretical Raman optical activity data for the flavone C-diglycoside isoswertisin-4′-methyl-ether-2′′α-L-rhamnoside provided detailed information about its conformational preferences in aqueous solution as well as the absolute configuration of the glycosidic linkage. This work also demonstrated the importance of explicit solvation for accurate predictions of the conformational ensemble and vibrational optical activity properties of natural products in water, as opposed to gas-phase or polarizable continuum model calculations.
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DFT, Disaccharides, Molecular dynamics, QM/MM, ROA
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Inglês
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Vibrational Spectroscopy, v. 91, p. 136-140.
