【作者】 范志云； 王鹏； 黄君礼； 李爱民； 苏立强； 郑永杰； 李英杰；

【Author】 Fan Zhiyun~(1,2),Wang Peng~1,Huang Junli~1,Li Aimin~2,Su Liqiang~3,Zheng Yongjie~3,Li Yingjie~3 (1.Research Center for Green Chemistry and Technology,School of Municipal and Environmental Engineering,Harbin Institute of Technology,Harbin 150090;2.School of Environmental Science and Technology,Nanjing University,Nanjing,210008;3.Analysis and test Center,School of Chemistry and Chemical Engineering,Qiqihar University,Qiqihar 161006)

【机构】 哈尔滨工业大学市政环境工程学院绿色化学与技术研究中心； 南京大学环境科学与工程学院； 齐齐哈尔大学化工学院分析测试中心；

【摘要】 本研究目的是寻求一种简单方便而且稳定的方法来研究ClO₂氧化水中苯酚类化合物反应动力学的定量构效关系（QSAR）。在原子点价的基础上构建了分子点价自相关拓扑指数并在苯酚类化合物分子点价自相关拓扑指数与其ClO₂氧化反应速率常数之间建立了QSAR模型。模型为:logk=5.729B[0]-8.804B[1]-1.569B[2]+15.958,R=0.9412,F=51.6978,s=0.5954,n=24,模型表明反应速率的大小主要由苯酚类化合物分子的电子结构性质决定。更多还原

【Abstract】 The objective of this paper was to find a stable,simple and convenient method for quantitative structure-activity relationship（QSAR） investigation of phenols oxidation with ClO₂ in water.Vertex degree autocorrelation topological indices were designed on basis of vertex degree of atoms and QSARs models were established between vertex degree autocorrelation topological indices of phenols and kinetic rate constants of their reaction with ClO₂.QSARs model was logk=5.729B[0]-8.804B[1]-1.569B[2]+15.958,R=0.9412,F=51.6978,s=0.5954, n=24,indicating that reaction rates differed mainly in phenols’ electronic structure properties.更多还原