木素模型物愈疮木酚结构和热解机理的量子化学研究  

Quantum Chemistry Research on Guaiacol Lignin Model Compound Structure and Pyrolysis Mechanism

作　　者：沈文浩[1] 陈小泉[1] 刘鸿斌[1] 武书彬[1] 

机构地区：[1]华南理工大学制浆造纸工程国家重点实验室,广东广州510640

出　　处：《造纸科学与技术》2010年第3期73-78,共6页Paper Science & Technology

基　　金：国家重点基础研究发展计划"973计划"课题(编号2007CB210201)

摘　　要：本文采用Gaussian量子化学计算软件,运用密度泛函理论方法,对愈疮木酚木素模型物的分子几何构型、Mulliken布居数、键能值、热力学参数进行了理论计算研究,以研究木素热解机理,为深入理解木素大分子的热裂解行为奠定一定的理论基础。In this paper, quantum chemical calculations have been carried out on structure and pyrolysis mechanism of lignin model compound guaiacol with Gaussian quantum chemistry software. In order to study the pyrolysis mechanism of lignin, the calculations of molecule geometries, Mulliken population, bond dissociation energy and thermodynamic parameters of guaiacol lignin model compound have been included in the theoretical research. The results lay the theoretical basis for the in - depth understanding of pyrolysis mechanism of lignin macromolecule.

关 键 词：分子模拟 木素 结构 热解 

分 类 号：TS712[轻工技术与工程—制浆造纸工程]