β-O-4′ Dimerization of Coniferyl Alcohol: Ab Initio Study

被引：1

作者：

Petrenko, V. E. ^{[1
]}

Bogdan, T., V ^{[2
]}

Odintsova, E. G. ^{[1
]}

Antipova, M. L. ^{[1
]}

Bogdan, V., I ^{[2
,3
]}

机构：

[1] Russian Acad Sci, Krestov Inst Chem Solut, Ivanovo 153045, Russia

[2] Moscow MV Lomonosov State Univ, Fac Chem, Moscow 119234, Russia

[3] Russian Acad Sci, Zelinsky Inst Organ Chem, Moscow 119991, Russia

来源：

RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A | 2022年 / 96卷 / 03期

基金：

俄罗斯基础研究基金会;

关键词：

coniferyl alcohol; radical forms of coniferyl alcohol; beta-O-4 ' coniferyl alcohol dimer; molecular electrostatic potential; radical dimerization; lignin;

D O I：

10.1134/S0036024422030190

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The structures of two radical forms of coniferyl alcohol and their dimer are optimized by density functional means using the B3LYP functional in the 6-31G (d,p) basis. Geometric parameters, energies of interaction, and molecular electrostatic potential are calculated. The distributions of the molecular electrostatic potential for the radical forms and beta-O-4' dimer of coniferyl alcohol are analyzed. The energy preference of the formation of the beta-O-4' bonds during the radical dimerization of coniferyl alcohol, which ultimately leads to the formation of an irregular polymer (lignin), is established.

引用

页码：680 / 683

页数：4

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