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用Hukell分子轨道法(简称HMO法)对中性磷类、酸性磷类、β-双酮(包括羟基酮),羟肟类等化合物的结构与萃取性能的关系进行了研究。解HMO的高阶久期方程式用Jacobi法求实对称矩阵特征值及特征向量的标准程序。由此计算了电荷密度、最高占据轨道电荷密度(HOMO)、键序、轨道能级、原子间的π-键能、超离域性等结构参数。并讨论了化学结构与萃取性能的关系。一、中性磷化合物的萃取性能主要取决于磷酰氧原子的电荷密度、而后者与取代基团的极性
The relationship between the structure and extraction performance of neutral phosphorus, acidic phosphorus, β-diketone (including hydroxyketones), hydroxoxime and other compounds was studied by Hukell molecular orbital method (HMO method). The Standard Procedure for Solving Eigenvalues and Eigenvectors of High Symmetry Matrices Using Jacobi Method for Solving High Order Long Term Equations in. From this, the structural parameters such as charge density, highest occupied orbital charge density (HOMO), bond order, orbital energy level, π-bond energy between atoms, and ultra-delocalization were calculated. The relationship between chemical structure and extraction performance was also discussed. First, the extraction performance of neutral phosphorus compounds depends mainly on the charge density of the phosphoryl oxygen atom, while the latter with the substituent group polarity