【作者】 张晋京； 姚丽晶； 王青贺； 李翠兰； 高强； 吴景贵； 王立春；

【Author】 Zhang Jinjing~1,Yao Lijing~1,Wang Qinghe~1,Li Cuilan~1,Gao Qiang~1,Wu Jinggui~1,Wang Lichun~2 (1.College of Resources and Environment,Jilin Agricultural University,Changchun,130118 2.Research Centre of Agricultural Resources and Environment,The Northeast Innovation Centre of China Agriculture,Changchun,130124)

【机构】 吉林农业大学资源与环境学院； 中国农业科技东北创新中心农业资源与环境研究中心；

【摘要】 以Flaig胡敏酸（HA）的二维结构模型为基础,利用HyperChem软件构建HA与金属离子(K⁺、Na⁺、pb2²⁺)和农药（西玛嗪）结合物的三维结构模型并进行几何优化,对该三维结构模型的能量及定量构效关系（QSAR）参数进行了研究。结果表明,与HA单体相比,HA和K⁺、Na⁺、pb²⁺、西玛嗪结合后的总能量降低,疏水性、近似表面积、栅格表面积、体积和质量增加;HA和K⁺、Na⁺、pb²⁺结合后的折射性降低,而和西玛嗪结合后的折射性增加;HA和K⁺、西玛嗪结合后极性增加,而和Na⁺、Pb²⁺结合后极性降低。上述结果说明,HA与K⁺、Na⁺、pb²⁺、西玛嗪结合后增加了其分子结构的稳定性,HA与金属离子结合物的QSAR参数取决于金属离子的种类和价态。更多还原

【Abstract】 Based on the two-dimensional（2-D） model of Flaig humic acid（HA） and employing HyperChem software to model the three dimensional（3-D） molecular structure of HA associated with metal ions(K⁺、Na⁺、Pb²⁺) and the pesticide（simazine） and to optimize it geometrically,we further analyzed the energy and the QSAR parameters of the 3-D structural model.Results showed that compared to the original HA,the total energy of the compound HA after associated with K⁺,Na⁺,Pb ²⁺ and simazine was reduced,while its hydrophobicity,approximate surface area,grid surface area,volume and mass were increased.The refraction was declined after HA was associated with K⁺,Na⁺,Pb ²⁺ but increased after compounded with simazine.The polarity of HA was raised after compounded with K⁺ and simazine but weakened after reaction with Na⁺ or Pb²⁺.The above results illustrated that compounding HA with K⁺,Na⁺, Pb²⁺ and simazine increased the stability of the molecular structure,and the QSAR parameters of metal-HA compounds depended on metal species and valences.更多还原