分子结构分区处理方法用于单取代烷烃气相生成焓的预测  

Prediction of Enthalpies of Formation for Monosubstituted Alkanes in Gas-Phase by Dividing Its Molecular Structure into Substructure

作　　者：霍平[1] 

机构地区：[1]宜春学院化学与生物工程学院,江西宜春336000

出　　处：《宜春学院学报》2009年第2期11-13,20,共4页Journal of Yichun University

摘　　要：将单取代烷烃RX(X=Cl,Br,I,NH2,NO2,CHO等)分子结构分为两个区域R和X来提取分子结构参数,从三方面影响因素:烷基R,取代基X,R与X相互作用,来定量关联RX气相生成焓。获得了51种已有实验测定的单取代烷烃RX气相生成焓,并以碳原子个数Nc,取代基X对单取代烷烃RX的气相生成焓的贡献Ec-x,取代基电负性Xp,取代基极化率P,与取代基相连的碳原子上的氢原子个数α-H五参数为变量,建立定量结构-气相生成焓相关模型。该模型具有良好的预测能力和外推能力,对单取代烷烃的气相生成焓进行预测,结果与测定值符合的较好。The molecular structure of monosubstituted alkane RX （X = Cl, Br, I, NH2, NO2, CHO） is divided into two parts, R and X, to obtain molecular structure parameters. It was proposed that the enthalpies of formation is affected by three main factors for R.X compounds, alkyl group R, substituted group X, and interaction between R and X. Using five parameters, the number of carbon atom of alkyl R Nc, the enthalpies of formation of substituted group X Ec - x, the polarizability of substituted group P, the electronegative of substituted group XP and the number of hydrogen atoms which are contained in the carbon atom linked together the cubstituted group. A quantitative structure -retention correlation model was obtained. The model obtained has good predictive.

关 键 词：分子结构分区处理 单取代烷烃 生成焓 

分 类 号：O558[理学—热学与物质分子运动论]