【摘要】 在Randic分子连接性指数的基础上 ,提出了一个新的拓扑指数Yx,并用Yx 研究了 32种取代苯甲酸与水中羟基自由基反应的速率常数k与其结构之间的定量关系 ,并与基于1 χv 和另一些理化参数得到的QSAR模型进行比较 .研究结果表明 ,新拓扑指数易于计算 ,新的QSAR模型物理意义明确 ,预测值与实验值吻合更多还原

【Abstract】 Based on the Randic’s topelolgical index of molecular connectivity we introduce a novel topological index Y x and useit to study for the quantitative relationship between the reaction rate constants k of 32 benzoic acids with hydroxyl radvcal in aqueous solution and their structures.Our research indicates that there is a good linear relation between Y x and lg k .The related equation is established;lg k =-20.853 Y x +13.326, R =0.9208.更多还原