燃料化学学报Issue(4)：429-436,8.
木质素模化物键离解能的理论研究
Theoretical study of bond dissociation energies for lignin model compounds
摘要
Abstract
The bond dissociation energies (BDE) ofC -O and C-C bond in 63 lignin model compounds for six prevalent linkages (β-O-4, α-O-4 , 4-O-5 , β-1, α-1 and 5-5) were theo retically cal culated by using density functional the ory methods B3P86 at 6-31G( d,p ) level.The effect of various substituents on BDE and the correlation between the bond lengths and the corresponding BDE were analyzed.The calculation results show that C-O bond is generally weaker than C -C bond, and the average bond dissociation energy of Cα -O (182.7 kJ/mol) is the lowest, and that of Cβ-O is second lowest.The substituent group on both the aromatic and alkyl groups can substantially weaken C-O bonds, and C-O bonds do not exhibit such a strong correlation bet wee n C-O bond lengths and BD E.Compared with C-O bon ds, BDE of C-C bo nds are littlea ffected by the substituent on thea romatic groups, but affected obviously by the substituent on alkylg roups.There isa strong linear relationship between C-C bond lengths and BDE.The BDE are weakw hen the C-C bond lengt hs are lon g.关键词
木质素模化物/键离解能/取代基/密度泛函理论Key words
lignin model compounds/bond dissociation energies/substituent group/density functional theory分类
能源科技引用本文复制引用
黄金保,武书彬,程皓,雷鸣,梁嘉晋,童红..木质素模化物键离解能的理论研究[J].燃料化学学报,2015,(4):429-436,8.基金项目
国家自然科学基金（51266002）；国家重点基础研究发展规划（“973”计划，2013CB228101）；贵州省教育厅自然科学研究招标项目（黔教科研发［2013］405号）。 （）
