Intramolecular hydrogen bonding in myricetin and myricitrin. Quantum chemical calculations and vibrational spectroscopy (CROSBI ID 233323)
Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija
Podaci o odgovornosti
Vojta, Danijela ; Dominković, Katarina ; Miljanić, Snežana ; Spanget-Larsen, Jens
engleski
Intramolecular hydrogen bonding in myricetin and myricitrin. Quantum chemical calculations and vibrational spectroscopy
The molecular structures of myricetin (3, 3’, 4’, 5, 5’, 7-hexahydroxyflavone ; MCE) and myricitrin (myricetin 3-O-rhamnoside ; MCI) are investigated by quantum chemical calculations (B3LYP/6-311G**). Two preferred molecular rotamers of MCI are predicted, corresponding to different conformations of the O-rhamnoside subunit. The rotamers are characterized by different hydrogen bonded cross-links between the hydroxy groups of the rhamnoside substituent and the parent MCE moiety. The predicted OH stretching frequencies are compared with vibrational spectra of MCE and MCI recorded for the sake of this investigation (IR and Raman). In addition, a reassignment of the C=O stretching bands are suggested.
Myricetin ; Myricitrin ; Density functional theory (DFT) calculations ; FT-IR and FT-Raman spectra ; OH stretching frequencies ; Intramolecular hydrogen bonding.
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Podaci o izdanju
1131
2017.
242-249
objavljeno
0022-2860
1872-8014
10.1016/j.molstruc.2016.11.069