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OALib Journal期刊
ISSN: 2333-9721
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左旋葡聚糖热解机理的密度泛函理论研究
, PP. 807-815
Keywords: 左旋葡聚糖,热解反应,密度泛函理论
Abstract:
？采用密度泛函理论b3lyp/6-31++g(d,p)方法,对纤维素热解的主要产物左旋葡聚糖的热解反应机理进行了理论计算分析,设计了四种可能的热解反应途径,对各种反应的反应物、产物和过渡态的结构进行了能量梯度全优化。计算结果表明,左旋葡聚糖开环成链状中间体时,首先,左旋葡聚糖中的两个半缩醛键c(1)-o(7)和c(6)-o(8)断裂,经过渡态ts1形成中间体im1,同时,c(6)-o(7)结合成键使c(5)-c(6)-o(7)形成环状结构,该反应的能垒较高,为296.53kj/mol,然后im1经过渡态ts2转变为中间体im2,该反应的能垒为234.09kj/mol;对im2设计了四条可能的反应路径,反应路径2和3能垒较低,是im2最可能的热解反应途径;在反应路径1和4中都包含了脱羰基反应,其反应能垒较高,不易发生。
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