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. The reaction model in high temperature water was established and the reaction path of geraniol in high temperature water was studied by density functional theory (DFT). The possibility of reaction was confirmed by frontier orbital analysis. The reaction pathway of geraniol in high temperature water and Under normal temperature, the acid-base co-catalysis pathway changed from the normal acid-catalyzed reaction pathway to the high-temperature water state, and the calculated energy barrier was 205.8 kJ / mol.The effects of high temperature water environment and surrounding water molecules on the reaction energy The results show that the influence of high-temperature water on the zero-point energy of reactants is up to 0.966 kJ / mol, and the influence of the number of water molecules is up to 94.7 kJ / mol. The change of the number of water molecules around the functional groups Impact greater than the impact of high temperature water environment.