摘要
原子的特征值 di 被定义为 di=niki,基于 di 建立电子密度的连接性指数 m D.其中 1D不仅计算简单 ,而且对无机氢化物 AHm 具有良好的区分能力 ,1D与非金属氢化物的酸性 p Ka具有高度的相关性 .其 p Ka与 1D、A原子的 nd的复相关系数为 0 .993 7,按此模型的计算值与实验值基本吻合 .
Atomic characteristic value d i is defined as d i=n i/k i . Connectivity index of electronic density mD based on d i is devised in this paper. The 1 D among mD ,which is very easy to be calculated and with good discrimination for inorganic hydrides,has the close correlativity with the acidity(pK a) of non metal hydrides.The coefficient of multiple correlation between pK a and 1 D,n d of atom A is equal to 0.993 7 .The calculated values by the model are in good agreement with experimental data.
出处
《徐州师范大学学报（自然科学版）》
CAS
2001年第2期50-52,共3页
Journal of Xuzhou Normal University(Natural Science Edition)
