Bond dissociation energies and enthalpies of formation of flavonoids: A G4 and M06-2X investigation
By means of G4 theory and M06-2X calculations we investigated the thermochemistry and C–
OH bond ruptures of quercetin, fistein, lutelin, caffeic acid, pinocembrin and p-coumaric acid.
Notwithstanding the fact that we observed a good agreement for the prediction of the
weakest O–H bond, the mean absolute deviation (MAD) between the bond dissociation
energies (BDE) computed at the G4 and M06-2X/6-311+ G (3df, 2p) levels was 5.0 kcal/mol.
With regard to the ΔH of, 0 computed at the M06-2X/6-311+ G (3df, 2p) level, the MAD was …
OH bond ruptures of quercetin, fistein, lutelin, caffeic acid, pinocembrin and p-coumaric acid.
Notwithstanding the fact that we observed a good agreement for the prediction of the
weakest O–H bond, the mean absolute deviation (MAD) between the bond dissociation
energies (BDE) computed at the G4 and M06-2X/6-311+ G (3df, 2p) levels was 5.0 kcal/mol.
With regard to the ΔH of, 0 computed at the M06-2X/6-311+ G (3df, 2p) level, the MAD was …
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