分子价连接性指数对部分有机锡化合物的QSPR/QSAR的预测

在分子拓扑理论的基础上,根据分子中成键原子i的结构特征和所处的化学环境,提出了一个新的计算顶点原子价点价iTδ方法:iδT=mi(zi+hi)+Σ(pi+hi)(pj+hj)]/ni2(pi+hi)],以iδT为基础构建了一个新的能表征含有杂原子分子结构信息的价连接性指数mTt.研究表明,部分有机锡化合物的理化生物活性与分子的大小、形状、支化度的因素有关,且新模型物理意义明确,计算简便,对不同类型有机物的不同理化活性具有较好的估算和预测能力,计算值与实验值的吻合程度均优于相应文献的结果.

Study on the Relation between QSPR/QSAR of Organotin Compounds and Molecular Connectivity Index

The valence delta(δTi=mi(izi+hi)+Σ(pi+hi)(pj+hj)]/n2i(pi+hi)]) is based on the structural characteristic of boned atom i and its chemical surroundings of molecule.We construct a novel molecular structure information connectivity index mTt that based on the adjacency index.The results show that QSPR/QSAR of Organotin Compounds are connected with molecular size,form,branch index,and the new model of physical meaning is clear,simple and convenient to calculatehat.It has good estimation and forecast ability to different physical and chemical property and biological activity of Organotin Compounds,and the calculation results are better than the other existing document.