林产化学与工业2016，Vol.36Issue(3)：1-8,8.DOI:10.3969/j.issn.0253-2417.2016.03.001
基于量子化学的木质素热裂解中环类化合物形成的理论及实验研究
Theoretical and Experimental Study on Cyclic Compound Formation in Lignin Pyrolysis Based on Quantum Chemistry
摘要
Abstract
The microstructure of lignin was analyzed by using Fourier transform infrared spectrometer ( FT-IR) , and the pyrolysis products of lignin were analyzed by gas chromatography mass spectrometry ( Py-GC/MS ) .The results showed that the second condensation reaction of the cracking product did not occur at 300 and 400 ℃, and the complex structures such as polycyclic aromatic hydrocarbons were not detected .At 800 ℃, the relative contents of benzene and toluene increased while the phenol content was stable .Meanwhile , the polyaromatic hydrocarbons were observed .The molecular dynamics simulation of the cracking reaction process of lignin was carried out based on the density functional theory B 3LYP /6-31G(d, p).The comparison between the calculated and experimental results showed that the fracture of C C bond, the loss of hydroxyl (path R5-1) and the fracture of C1—Cαbond ( path R5-2 ) appeared at 300 -400 ℃.The fracture of C1—Cαbond ( path R4-1 ) , the detachment of methoxyl functional groups on the benzene ring ( path R4-4 ) and the homolytic reaction of methoxyl functional groups on the benzene ring (path R5-3) were proceeded at 400 -800 ℃;C1—Cαbond (path R4-2) was fractured, more likely than the homolytic reaction of methoxyl functional groups on the benzene ring (path R4-3).The products of paths 2, 3 and 5 could be obtained as the temperature was over than 800℃, and their corresponding products were phenanthrene , biphenyl and pyrene , respectively .关键词
木质素/热裂解产物/环类化合物/裂解气相色谱质谱Key words
lignin/pyrolysis products/cyclic compound/pyrolysis gas chromatography mass spectrometry(Py-GC/MS)分类
化学化工引用本文复制引用
田红,陈斌斌,罗海银,姚灿..基于量子化学的木质素热裂解中环类化合物形成的理论及实验研究[J].林产化学与工业,2016,36(3):1-8,8.基金项目
国家自然科学基金资助项目（51276023）；湖南省教育厅资助项目（10C0384）；湖南省重点实验室开放基金资助项目 （）
