量子化参数和分子价连接性指数对脂肪醇的QSPR/QSAR的相关性研究  

Quantum-chemical Descriptors and Molecular Connectivity Index for QSPR/QSAR Studies on the Physicochemical Properties and Bioactivity of Aliphatic Alcohols

作　　者：余训爽[1] 李爱国[1] 黄建平[1] 

机构地区：[1]长江大学化学与环境工程学院,湖北荆州434023

出　　处：《安徽师范大学学报（自然科学版）》2006年第3期249-254,共6页Journal of Anhui Normal University(Natural Science)

摘　　要：根据分子中成键原子i的结构特征和所处的化学环境,新定义了原子i的点价iAδ,以价连接矩阵为基础构建了新的结构信息价连接性指数mA,并与量子化参数Qc结合,利用线性回归技术分别建立59个脂肪醇化合物的mAi和Qc与这些物质的QSPR/QSAR相关关系模型.新模型物理意义明确,计算简便,对脂肪醇化合物不同理化活性具有良好的估算和预测能力,复相关系数R>0.99,计算值与实验值均较好的吻合.According to the structural feature of bonding atom i and its chemical environment, the paper redefines valence dalta of atom iδi^A （δi^A=mi（Zi-hi）/n^2 ＋Σhij）,based on valence connection matrix founds a new structural information wdence connection index ^mA, which is combined with quantum-chemical t parameter Qc. And the model of QSPR/QSAR of dependency relation of these materials Qc and ^mA of 59 aliphatie alcohols using linear regression technology is established. The physical meaning of the new model is clear, simple and convenient to calculate and has good estimation and forecast ability to different physical and chemical property mid biological activity for paliphatic alcohols, all the value of the related coefficients are above 0.99. It is much in agreement with the existing document.

关 键 词：量子化参数 分子价连接性指数 脂肪醇 定量结构-性质关系 定量结构-活性关系. 

分 类 号：O621.2[理学—有机化学] O623.411[理学—化学]