Spin distribution in dehydrogenated coniferyl alcohol and associated dilignol radicals

The B3LYP hybrid density functional theory method was used to provide the first evaluation of the distribution hypothesis. Spin densities were calculated in various dehydrogenated diliginols (DHDLs). Although the calculations showed that the relative stabilities of diliginols do account for some of the results obtained in previous experimental studies, a quantitative correlation between the observed distribution of intermonomeric linkages and calculated relative energies could not be pointed out.