分子结构振动固有频率与链烷烃热力学性质的定量关系

Quantitative-structure property relationship between intrinsic frequencies with molecular structure vibrating and thermodynamic properties for alkannes

用分子结构固有频率和分子中的甲基数作为分子结构信息指数,建立链烷烃分子结构与热力学性质的双参数QSPR模型.该模型用于18种链烷烃分子的标准生成焓、标准熵和标准生成自由能实验值的回归分析,得到相关程度大于0.999的标准生成焓、标准熵回归方程和相关程度大于0.99的标准生成自由能回归方程.所得方程用于67种链烷烃的标准生成焓、标准熵和标准生成自由能预测,结果与实验值的相关程度均大于0.9950.

On the basis of the intrinsic frequencies with molecular vibrating and the methyl number in the molecules, the two parameters model was established： Pi = α ＋ b∑ωi ＋ cN. The model is used in regression analysis of the experiment values of the standard enthalpies of formation, the standard entropies and the standard free energies of formation of 18 alkanes. The correlation coefficients are more than 0.99. It is predicted that the value of the standard enthalpies of formation, the standard entropies and the standard free energies of formation of 67 alkanes with the regression equations. The correlation coefficients are more than 0. 9950 between experiment values and predicted values. The results are advantage to the three parameters model to have been reported.