【摘要】 建立了高温水中的反应模型并采用密度泛函理论(DFT)对香叶醇在高温水中的反应路径进行了研究.通过前线轨道分析确定了反应的可能性.高温水中香叶醇的反应路径与常温水中不同,从常态下的酸催化反应路径转变为高温水状态下的酸碱共催化路径,计算所得反应能垒为205.8 kJ/mol.分别计算分析了高温水环境和周围水分子对反应能垒的影响,结果表明,高温水对反应物零点能的影响最大为0.966 kJ/mol,水分子个数的影响最大可达94.7 kJ/mol.官能团周围水分子个数变化对反应所产生的的影响大于高温水环境的影响.更多还原

【Abstract】 Multiproduct reactions of geraniol with H3O+and(H2O)6 model in high temperature water(HTW) have been investigated by the use of density functional theory calculations.A model considering both HTW ambient and water molecular is built to investigate the reaction and the results show that the reac-tion is total acid-base catalyzed in high temperature.The two influence factors have been investigated sepa-rately.The energy barrier of this reaction is 205.8 kJ/mol.The results show that the local water number has more effect than overall environment.更多还原