【摘要】 采用Materials Studio8.0软件中的DMol3程序对醇类化合物热值改进剂的几何结构和性质(振动频率、反应活性、热力学及稳定性)进行了理论研究,得到了分子稳定的几何构型、各原子上的电荷分布、热力学性质、Fukui指数和前沿分子轨道能级.计算结果表明:醇类化合物热值改进剂分子结构中的1个-OH是影响其抗氧化活性的主要部位和亲电反应发生的活性位点,整体表现为比较理想的稳定性能.更多还原

【Abstract】 The structure and thermodynamic properties of alcoholic compounds calorific value improver were studied by DMol3 program of Materials Studio. The parameters of the geometry optimization,vibration frequencies,atomic charges,thermodynamics,and Fukui functions,frontier molecular orbitals have been obtained. The calculated results show that the one O-H gro-up in the molecules of alcoholic compounds calorific value improver is the main part of acti-ve site affecting the electrophilic reaction,and the molecules express the stable on the whole structure.更多还原