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

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.