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OALib Journal期刊
ISSN: 2333-9721
费用：99美元
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木质素模化物紫丁香酚热解机理的量子化学研究
, PP. 657-666
Keywords: 木质素,紫丁香酚,热解机理,密度泛函理论
Abstract:
？采用密度泛函理论方法b3lyp/6-31g++(d,p),对木质素模化物紫丁香酚的热解反应机理进行了量子化学理论研究。提出了三种可能的热解反应途径,对各种反应的反应物、产物、中间体和过渡态的结构进行了能量梯度全优化。计算了各热解反应途径的标准动力学参数,分析了各种主要热解产物的形成演化机理。键离解能计算结果表明,紫丁香酚中ch3-o键的键离解能最小,各种键离解能的大小顺序为ch3-o
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