Ekzemtherapie

Methoxyphenols—antioxidant principles in food plants and spices: Pulse radiolysis, EPR spectroscopy, and density functional theory calculations*

“…Table IIa lists the complete set of theoretical coupling constants, obtained for eugenol with the two basis sets 6‐311G* and 6‐311G** and the two options for solvent consideration, Cosmo and PCM; Table IIb is limited to the average values of the various cis and trans configurations of the adjacent methoxy groups for syringic alcohol—in both cases all possible mesomeric structures shown in Scheme have been considered. Since we generally found standard deviations of less than 10% among the individual structures, Table III 19–22 lists only the average values for all compounds investigated together with the coupling constants obtained from EPR studies. As already observed in our earlier calculations with Gaussian94 for syringic and sinapic acid 8, the clear preference of the trans configurations over the various cis configurations was most obvious and therefore only the data for the respective trans configurations are listed in Table III.…”