摘要
在分子拓扑理论的基础上，提出一种新的拓扑指数——连接性指数^mG，其中^0G=∑Ai，^1G=∑(Ai·Aj)。计算了12个系列94种分子的^0G、^1G值，发现^0G或^1G与这些化合物的Kováts指数具有很好的相关性。该模式计算方法简单，使用方便，预测结果理想。
Based on the molecular topological theory, a novel topological index mG is put forward, where in 0G= Ai,1C = (Ai.Ai). 0G and 1C values of 94 molecules for 12 series of compounds are calculated. It is found that 0G,1C are correlated well with the retention indices I of gas chromatography for these compounds. It has been demonstrated that the method possesses the advantage of easy computation. The prediciting results with 0G,1G by the models are also satisfactory.
出处
《化学分析计量》
CAS
2003年第6期8-10,13,共4页
Chemical Analysis And Meterage
基金
江苏省高校自然科学研究项目(02KJB150008)
