%0 Journal Article
%T Quantum Chemistry Research of Pyrolysis Mechanism of Carbon Matrix Precursor<br>碳前驱体热解机理的理论研究──反应能量、自由基的轨道能级及相对稳定性
%A WANG Huil
%A ZHAI GaD-Hong
%A RAN Xin-Quan
%A SHI Qi-Zhen
%A WEN Zhen-Yi
%A LUO Rui-Ying
%A YANG Yan-Qing
%A <br>王惠
%A 翟高红
%A 冉新权
%A 史启祯
%A 文振翼
%A 罗瑞盈
%A 杨延清
%J 无机材料学报
%D 2001
%I Science Press
%X Standard enthalpy change, free energy change, entropy change, the frontier orbital energy and relative stability of free radicals about the 8 types of design pyrolysis processes of the series of m-xylene compounds were calculated by the AM1 method in Gaussian 98 program package. The results show that the pyrolysis process of these compounds first starts from the C--H bonds of the methyls on the benzene rings. 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)>C8H9-CN(d3). At the same time, it is also proved that the frontier orbital energy difference and the relative stability of these free radicals are the same as the thermodynamics parameters, so that they can be used to the study of the pyrolysis mechanism and thermoreactive activity of this series of xylene compounds.
%K carbon matrix precursor
%K pyrolysis mechanism
%K AM1 method<br>碳前驱体
%K 热裂解机理
%K AM1法
%K 反应能量
%K 间二甲苯
%K 碳／碳复合材料
%K 自由基
%K 轨道能级
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=5B3AB970F71A803DEACDC0559115BFCF0A068CD97DD29835&cid=84529CA2B2E519AC&jid=ABC0063016AF57E1C73EF43C8D2212BD&aid=BD11F7CCDC28EDF1&yid=14E7EF987E4155E6&vid=7801E6FC5AE9020C&iid=0B39A22176CE99FB&sid=D6354F61445E9456&eid=FBCA02DBD05BD4EA&journal_id=1000-324X&journal_name=无机材料学报&referenced_num=5&reference_num=14