Studies on Thermodynamics and Kinetics about Pyrolysis Mechanism of Carbon Matrix Precursor CH3ArCH2NH2

Abstract

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/321G ^* method in Gaussian98 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 E_a=230.78 kJ/mol by AM1 method and is E_a=321.18 kJ/mol by DFTmethod, 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 DFTcoincide 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.

Key words: Carbon matrix precursor, Pyrolysis mechanism, AM1 and DFT method, Thermodynamics, Kinetics

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WANG Hui, ZHAI Gao-Hong, YANG Hai-Feng, WEN Zhen-Yi, SHI Qi-Zhen, RAN Xin-Quan, LUO Rui-Ying, YANG Yan-Qing . Studies on Thermodynamics and Kinetics about Pyrolysis Mechanism of Carbon Matrix Precursor CH₃ArCH₂NH₂[J]. Chem. J. Chinese Universities, 2001, 22(5): 800.

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Studies on Thermodynamics and Kinetics about Pyrolysis Mechanism of Carbon Matrix Precursor CH₃ArCH₂NH₂

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