用拓扑指数＆mT预测化合物在热导上的相对物质的量校正因子

在邻接矩阵的基础上，建立一种新的拓扑指数mT，mY=∑(δi·δj·δk…)0.5，其中0T=∑(δi)0.5，1Y=∑(δi·δj)0.5，并计算了10个系列142个分子的0T，1T值.发现mT与这些化合物的气相色谱相对物质的量校正因子有很好的相关性.相关系数均大于0.96，拓扑指数mT能较好地反映化合物的结构特征.

Predicting the relative mole correction factor for compounds in the thermal conductivity detector

Based on the adjacent matrix, a new topological index mT was set up:mT= ∑δi·δj·δk…)0.5,in which 0T and 1T among mT is defined as :0T= ∑(δi)0.5,1T= ∑(δi· δi )0.5. The 0 T(1 T) values of 142 molecules for 10 series of compounds were calculat-ed. It was found that mnT is correlated well with the relative mole correction factor fMofgas chromatography for these compounds. The results show that all the correlation coefficients are larger than 0.96, the properties of compounds can be described by molecular topological indiees(mnT).