高等学校化学学报2001，Vol.22Issue(5)：800-804,5.
碳前驱体CH3ArCH2NH2热解反应的热力学和动力学DFT研究
Studies on Thermodynamics and Kinetics about Pyrolysis Mechanism of Carbon Matrix Precursor CH3ArCH2NH2
摘要
Abstract
Based on the experiment, the pyrolysis mechanism of carbon matrix precursor CH3ArCH2NH2 was further studied by quantum chemistry computation. Using the AM1 and DFT UB3LYP/3-21G* method in Gaussian 98 program package, thermodynamic and kinetic data were calculated for 5 designed pyrolysis paths of the compound. The calculation result shows that the reaction producing CH3ArCH2*and NH2*is the main pyrolysis reaction path and the calculated activation energy is Ea=230.78 kJ/mol by AM1 method and is Ea=321.18 kJ/mol by DFT method, which could be understood by analyzing the geometry parameters, spin densities and charges of some atoms in reactants and free radicals produced. Compared with experimental data of bond enthalpy, the calculated results by DFT coincide well. The geometry parameters of the produced free radicals also shows that, after the compound CH3ArCH2NH2 as carbon matrix compound are pyrolyzed, the plane orientation of the produced free radicals will benefit the formation of a fused aromatic ring structure.关键词
碳前驱体/热裂解机理/AM1与DFT/热力学/动力学分类
化学化工引用本文复制引用
王惠,杨延清,翟高红,杨海峰,文振翼,史启桢,冉新权,罗瑞盈..碳前驱体CH3ArCH2NH2热解反应的热力学和动力学DFT研究[J].高等学校化学学报,2001,22(5):800-804,5.基金项目
国家自然科学基金 （）
