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- W2363746222 abstract "An advanced research about the pyrolysis mechanism of the series of m xylene compounds was carried out by computing internal energy change, standard enthalpy change, free energy change and entropy change at different temperature regimes and the frontier orbital energy for the 8 types of design pyrolysis processes, using the AM1 method in Gaussian 98 program package. The results show that the the pyrolysis process of these compounds firstly starts from the C H bonds of the methyl on the benzene rings when temperature is lower than 800℃ . When the pyrolysis temperature of these compounds is relatively high( above 800℃), C C bonds of between the methyl and the benzene ring break first which is supported by thermodynamic calculation result.This conclusion is in accord with the experimental result. The activity sequence of the series of m xylene compounds is: C8H9OH(d1)C8H9SH(d2)C8H10(a)C8H9CN(d3). At the same time, it also proves that the frontier orbital energy difference is the same as the thermodynamics parameters, so they can be used to the studying of the pyrolysis mechanism and thermoreactive activity of this series of xylene compounds." @default.
- W2363746222 created "2016-06-24" @default.
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- W2363746222 date "2000-01-01" @default.
- W2363746222 modified "2023-09-25" @default.
- W2363746222 title "Theoretical Research of the Pyrolysis Mechanism of the Carbon Matrix Precursor Used for Carbon Material" @default.
- W2363746222 hasPublicationYear "2000" @default.
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