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OALib Journal期刊
ISSN: 2333-9721
费用：99美元
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o-乙酰基-吡喃木糖热解反应机理的理论研究
, PP. 285-293
Keywords: o-乙酰基-吡喃木糖,热解机理,密度泛函理论
Abstract:
？为了从微观上理解半纤维素热解过程及其主要产物的形成演变机理,采用密度泛函理论方法b3lyp/6-31g++(d,p),对o-乙酰基-吡喃木糖的热解反应机理进行了量子化学理论研究。在热解过程中,o-乙酰基-吡喃木糖中的o-乙酰基首先脱出,形成乙酸和中间体im1,该步反应能垒为269.4kj/mol。im1进一步发生开环反应形成im2,开环反应能垒较低,为181.8kj/mol。对中间体im2设计了四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热力学和动力学参数。计算结果表明,反应路径(4)和反应路径(2)是o-乙酰基-吡喃木糖热解的主要反应通道,乙酸、乙醛、乙醇醛、丙酮、co、co2、ch4等小分子产物是热解的主要产物。这与相关实验结果分析是一致的。
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