A computational study of pyrolysis reactions of lignin model compounds
A computational study of pyrolysis reactions of lignin model compounds
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DOI：
10.1515/hf.2010.086
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发表时间：
2010-06-01
期刊：
影响因子：
2.4
通讯作者：
Elder, Thomas
中科院分区：
文献类型：
--
作者：
Elder, Thomas
木质素热解初始步骤的反应焓已使用完全取代的 β-O-4 双木质素在 CBS-4m 理论水平上进行了评估。竞争性单分子分解反应的值与先前发布的苯乙基苯基醚模型的结果一致，但选择性较低。自由基与闭壳二木酚的链增长反应主要由发生广泛电子离域的结构决定。
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.