碱金属碱土金属化合物标准熵的拓扑研究

Topological Research on Standard Entropies of Alkali and Alkaline Earth Metal Compounds

定义离子极化力参数 gi.在分子拓扑图的邻接矩阵基础上 ,由 gi 建构极化力连接性指数 mG ,其中 0 G、1G对无机分子有良好的结构选择性 .计算了 6 4种碱金属、碱土金属的氧化物、卤化物、硫化物、硒化物等的 0 G、1G ,发现它们的标准熵与分子的大小及分子中的原子数正相关 ,而与分子中离子的极化力负相关 .这与其标准熵的递变规律相一致 .所以 ,化合物的 0 G、1G必然与其标准熵表现出良好的相关性 .研究结果表明 ,其预测值和实验值基本吻合 ,优于Latimer法以及Randic

The ionic polarizable ability parameter is defined as g,. The connectivity index of the polarizable ability (m)G is introduced from g(i) and based on the adjacency matrix of molecular topological graph. Because different ions should not have the same oxidation number or the same main quantum numbers, (0)G, (1)G among (m)G have a good structural selection for inorganic molecules. The (0)G and (1)G of 64 alkali and alkaline-earth metal oxide, halide, sulfide, selenide and telluride are calculated. The result shows: the (0)G and (1)G all have a positive correlation with the atomic number and size of molecules, but have a negative correlation with the atomic ploarizable' ability in molecules. Since the standard entropy of compound increases with the atomic number of compounds and decreases with the atomic ploarizable ability, the standard entropies of compounds have a positive correlation with the (0)G and (1)G of compounds. The standard entropies of 64 alkali and alkaline-earth metal oxide, halide, sulfide and selenide are correlated with the (0)G and (1)G of these compounds.