烷基衍生物标准生成焓的QSPR研究

A QSPR Study on the Standard Enthalpy of Formation of Alkyl Derivatives

根据分子拓扑理论，建立了一个新的拓扑指数Ｙｘ，并用Ｙｘ对不同系列烷基衍生物ＭｎＬ（ｎ＝１，２，３，Ｌ＝Ｆ，ＯＨ，Ｃｌ，ＮＨ２，Ｂｒ，ＳＨ，Ｉ；Ｍ＝Ｍｅ，Ｅｔ；ｉ－Ｐｒ，ｔ－Ｂｕ，ｎ－Ｐｒ，ｎ－Ｂｕ，Ａｍｙｌ）的标准生成焓－△ｆＨ＾θｍ进行拟合，其相关系数均在０．９９９以上，计算结果表明，新的拓扑指数易于计算，物量意义明确，具有良好的结构选择性和性质相关性，该法可进一步用于估算其它烷基衍生物的标准生成焓。

A novel topological index YX of alkyl derivatives based on the molecular topological thoery is introduced in this paper. The index, which is very easy to calculate and also has good discrimination between alkyl derivatives, is well correlated to the standard enthalpy of formation of several of alkyl derivatives MnL ( n = 1,2.3; L=F, OH, Cl, NH2, Br , SH , I ) with good correlation coefficients (R≥0.999) . The calculated values are in good agreement with the experimental data. This method possesses the advantage of easy computation and clear physical significance. The predicted values of YX are also satisfactory.