醛酮化合物的分子空间距离指数与色谱保留指数的QSPR研究

QSPR study of molecular space distance indices and chromatographic retention indices on aldehydes and ketones

通过对醛酮化合物分子中原子的空间坐标研究,提出了原子距离指数YS和分子空间特征指数YF.用多元线性回归方法获得了醛酮化合物的气相色谱保留指数与该空间距离指数之间良好的定量结构—性质关系(QSPR)模型,定义的空间距离指数(YS,YF)具有明确的结构意义且易于计算和运用.其相关系数R均大于0.9,具有较高的预测能力和可靠性,为3D-QSPR研究提供一个新的发展思路.

According to the stable molecular space configuration of 35 aldehydes and ketones computed by the lowest energy principle in ChemWindow, creating molecular matrix M after setting one representa- tive atom as origin of coordinates with Chembio Office. This paper first defined space distance indices, Ys and YF, second, with the application of multiple linear regression,it established QSPR models about the relationship between the defined space distance indices with gas chromatographic relative retention time of 35 aldehydes and ketones, the correlation coefficient are all over 0.9. In brief, this model has higher pre- diction ability and reliability, also provides a new idea and method for chromatographic analysis and QSPR research.