几种胡敏酸和富里酸分子结构模型的三维可视化与特性研究

3-D Visualization and Properties of Several Molecular Structural Models of Humic and Fulvic Acids

针对已提出的几种胡敏酸和富里酸的二维分子结构模型,应用HyperChem软件转换为三维结构并进行几何优化,计算了这些三维模型的能量以及定量构效关系(QSAR)参数。结果表明:几种模型在三维结构和特性上都各不相同,这为从空间角度更直观地认识腐殖物质的分子结构提供了可能性。

Several hypothetical models of humic acids （HAs） and fulvic acids （FAs） were transformed from 2-D into 3-D molecular structure by the Hyperchem software. These 3-D models were geometrically optimized, and the energy and quantitative structure-activity-relationship （QSAR） parameters of theirs were computed. The results showed that the 3-D structure and properties of several hypothetical models were different. It also provides possibility to understand the molecular structure of humic substances intuitionally from spatial point of view.