β-O-4' Dimerization of Coniferyl Alcohol: Ab Initio Studyстатья
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Дата последнего поиска статьи во внешних источниках: 11 мая 2022 г.
Аннотация:The structures of two radical forms of coniferyl alcohol and their dimer are optimized by densityfunctional means using the B3LYP functional in the 6-31G (d,p) basis. Geometric parameters, energies ofinteraction, and molecular electrostatic potential are calculated. The distributions of the molecular electrostaticpotential for the radical forms and β-О-4' dimer of coniferyl alcohol are analyzed. The energy preferenceof the formation of the β-O-4' bonds during the radical dimerization of coniferyl alcohol, which ultimatelyleads to the formation of an irregular polymer (lignin), is established.