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OALib Journal期刊
ISSN: 2333-9721
费用：99美元
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一种碳前驱物热解反应的热力学和动力学研究
Keywords: 碳前驱物,热裂解机理,活化能,am1及irc验证
Abstract:
？根据量子化学理论研究了碳前驱物ch3-ar-ch2-nh2的热裂解机理.利用gaussian98程序包中的am1法,用uhf计算对化合物五种可能的热裂解路径进行了热力学和动力学计算.结果表明,碳前驱物ch3-ar-ch2-nh2将首先发生生成自由基ch3-ar-ch2？和nh2？的热裂解主反应,活化能ea=230.78kj/mol,而碳前驱物ch3-ar-ch2-nh2的实验表观活化能ea=206.78kj/mol;键能的计算值与实验值符合得比较好;通过分析优化的反应物及产物自由基的部分结构参数,了解了理论支持主反应的原因;计算的产物自由基的空间构型表明主反应路径生成的产物自由基相互间若进行稠环缩合反应,将获得分子平面取向性很好的稠环芳烃产物.
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