3-D Visualization And Properties Of Several Molecular Structural Models Of Humic And Fulvic Acids

Selected several kinds of classical humic and fulvic acids molecular model, interacted with metal iconand Simazine of organic pesticide molecule, drawed up its two-dimensional molecular structure modelusing Hyperchem software and converted the two-dimensional drawjings into three-dimensional chemicalmodels and performed a geometry optimization calculation. According to the energy and energy gradientwhich had produced in the log file in the process of optimization and QSAR parameters which hadcomputed by the Hyperchem orders, analysising and contrasting the above molecular models during modelsand between models and singals for the conclutions. Then validated the conclusion by the method ofcomponent. Result as following:1. HA and the FA model hydrophobic sequence and the ratio of oxygen atoms ranking contrastde, wecould see Simulation model of humic acid hydrophobic model with the oxygen atom is inverselyproportional to the ratio, Humus itself had strong hydrophilic (that is, less hydrophobic) HA modelDragunov model and the model of FA Schnitzer and Khan model more consistent with this point. Theconclusion showed that both the Stevenson's and Dragunov's model of the humic acids and theAlvarez-Puebla's model of the fulvic acids were more stable than the others in the aqueous solution and inthe high temperature. Dragunov's model of the humic acids and the Schnitzer and Khan's model of thefulvic acids were better than the others in the aspect of the hydrophobic property. Contrasting the polarityand refractiveness, Felbeck's model of the humic acids and the Buffle's model of the fulvic acids were thebest.2. Following the above modeled methods, letting the metals interacted with the models which hadbuilded in the first part and studyed their model characteristics, energy, energy gradientand parameters ofQSAR, analysising them and obtaining the result. The hydrophobic value of Fuchs' model of humic acidsand Alvarez's model of fulvic acids which combined with metal icon smaller than the other molecularmodels; but the refractiveness, polarity, approximate surface, grid surface, volume, mass of the Felbeck'smodel k of the humic acids and Buffle's model of the fulvic acids which interacted with the metal iconsmaller than the other molecular models. The analysis method of component evenly proved the aboveresults. So exploring the software of the Hyperchem to design the molecular struture for humic and fulvicacid have reliability. As the result, the Felbeck's model of the humic modle and Buffle's model of the fulvicacids had more reasonable molecular structure than other molecular structure models. 3. We researched the property of the model of humic and fulvic acid interacted with pesticidemolecule that is organic contamination. Generally, the result showed that parameter of the QSAR of all themodels were increased. The hydrophobic property and approximate surface value of Fuchs' model of humicacids and Alvarez's model of fulvic acids which combined with metal icon smaller than the other molecularmodels, but The other parameters of the QSAR of the Felbeck's model of the humic modle and Buffle'smodel of the fulvic acids are smaller than the rest models. The method of the component put thehydrophobic property and approximate surface in the same group and other parameter of QSAR in theanother grou. The result proved the above property.