烷基衍生物标准生成热和键裂能的经验计算公式

The Empiric Formulas for Calculating the standard Formative Heats and the BondDissociation Energies of Alkyl Derivation

通过研究与基团Ｘ的诱导效应指数Ｉ间的关系，提出一个方程：（式中：），Ｐ为ＨＸ分子中氢原子的个数，Ｉ为诱导效应指数）。利用上式，计算了一些甲基衍生物ＣＨ３Ｘ（Ｘ＝Ｆ，ＯＨ，Ｃｌ，ＮＨ２，Ｂｒ，ＳＨ，ＰＨ２，ＳｅＨ）的标准生成热，计算结果的平均偏差为１．７ｋＪ·ｍｏｌ－１，同时推导出由和Ｉ计算烷基衍生物标准生成热的方法，计算了３１个烷基衍生物的生成热，计算结果的的平均偏差为３．３ｋＪ·ｍｏｌ－１，还计算了２２个烷基衍生物的键裂能，计算结果的平均偏差为２．０ｋＪ·ｍｏｌ－１。

By studying the relation between (CH3X/HX) and the inductive effect index I of group X, a new formula has been reported; (CH3X/HX )/p=46. 04×10 53. 96. p is the number of hydrogen atom in the HX molecule; I is the inductive effect index. The standard formative heats of some methyl derivatives CH3X(X=F, OH .Cl, NH2, Br, SH, PH2, SeH) are calculated by the formula above with the average deviation of 1.7 kJ·mol-1. And it has been built up a formula simultaneously for calculating the standard formative heats of alkyl derivative with of Hi(HX) and I, for the 31 alkyl derivatives available average deviation is 3. 3 kJ·mol-1.It also has been calculated the bond dissociation energy of alkyl derivatives. for the 22 alkyl derivatives available average deviative is 2. 0 kJ·mol-1.