A computational study of pyrolysis reactions of lignin model compounds

被引：45

作者：

Elder, Thomas ^{[1
]}

机构：

[1] US Forest Serv, USDA, So Res Stn, Pineville, LA 71360 USA

来源：

HOLZFORSCHUNG | 2010年 / 64卷 / 04期

关键词：

bond dissociation enthalpy; CBS-4m; free radicals; lignin model compounds; pyrolysis; BOND-DISSOCIATION ENTHALPIES; LOW-TEMPERATURE THERMOLYSIS; DENSITY-FUNCTIONAL THEORY; CHAIN HYDROXYL-GROUPS; ETHER LINKAGES; CLEAVAGE; PREDICTION; DIMERS;

D O I：

10.1515/HF.2010.086

中图分类号：

S7 [林业];

学科分类号：

0829 ; 0907 ;

摘要：

Enthalpies of reaction for the initial steps in the pyrolysis of lignin have been evaluated at the CBS-4m level of theory using fully substituted beta-O-4 dilignols. Values for competing unimolecular decomposition reactions are consistent with results previously published for phenethyl phenyl ether models, but with lowered selectivity. Chain propagating reactions of free radicals with a closed-shell dilignol are dominated by structures in which extensive electron delocalization occurs.

引用

页码：435 / 440

页数：6

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