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    Data suggest that the dimerization of coniferyl alcohol is not under thermodynamic control. In this study, molecular dynamics calculations were used to estimate the effect of the solvent environment. In water, the coniferyl alcohol radicals were forced to associate by the formation of a solvent cage. In glycerol, the solvent cage effect appeared to be absent. These results suggest that in water, the product distribution of the dimers will be modified by interactions with the solvent. The computed results are consistent with experimental observations of coniferyl alcohol reactions in various solvents.

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    Houtman, Carl J. 1999. What factors control dimerization of coniferyl alcohol?. Holzforschung. Vol. 53, no. 6 (1999).:p. 585-589 : ill.


    Alcohols, Solvents, Lignin, Biosynthesis, Coniferyl alcohol, Dimerization, Molecular dynamics

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