中文摘要：

采用密度泛函理论（DFT）广义梯度近似（GGA）-VWNBP水平和DND基组研究了甘油和3-羟基丙醛的全优化几何构型、电子结构、福井前线轨道和热力学性质,为研究该类化合物的结构与性质关系提供理论依据,为甘油脱水酶结构改造和分子设计提供配体数据.

英文摘要：

In this paper,the glycerol and 3-hydroxypropionaldehyde structures is modeled by using density function theory（DFT） method at the level of（GGA）-VWNBP and the DND basis set.Then their geometrical structures,electronic structures,Fukui frontier orbital and thermodynamics properties have been computed providing theoretical basis for the study of the structure and activity relationship of these compounds.