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根据Randic的分子连通性拓扑方法 ,提出了一个新的分子拓扑指数Y ,将P区氢化物PKa 与分子拓扑指数Y相关联 ,复相关系数为 0 .9991 ,标准偏差为 1 .0 1 ,其计算公式为 :PKa =34 .94Y +32 .0 3(1 -q)r- 1 A -H- 4 4 .53 .式中rA -H 为氢化物 (HnA—H)分子中A-H键键长 ,q为氢化物所带电荷数 .对近 2 0个P区氢化物分子的酸性强度PKa 进行了计算 ,理论值与实验值符合程度高 ,平均偏差为 0 .53 ,小于前人所有的方法
According to Randic’s molecular connectivity topology method, a new molecular topological index Y is proposed, which associates the P-hydride PKa with the molecular topological index Y, the complex correlation coefficient is 0.9991 and the standard deviation is 1.01. The formula is: PKa = 34 .94Y +32 .0 3 (1 -q) r- 1 A -H- 4 4 .53 where rA -H is the hydride (HnA-H) , q is the number of charges carried by the hydride.The acid strength PKa of nearly 20 hydride molecules in the P region is calculated, the theoretical value is consistent with the experimental value, the average deviation is 0.53, less than the previous methods