三羟基荧光酮试剂的量子化学计算和性能的讨论

Quantum Chemistry Calculation for the π-Charge Density Distribution of 2,3,7-Trihydroxyfluorones and the Discussion of Their Properties

应用Huckel分子轨道法计算了15种三羟基荧光酮试剂分子的π电荷密度分布,确定了三羟基荧光酮分子中3个羟基离解的顺序、金属离子的配合位置和螯合物的结构。进一步讨论了取代基和反应介质对此类试剂分析性能的影响。

The π-charge density distribution of fifteen 2,3, 7-trihydroxyfluorones has been calculated by HMO method. The sequence of the dissociation of three hydroxyl groups of 1,3,7-tri-hydroxyfluorones has been settled by analysis of π-charge density distribution. According to the proper acidity ranges of color reactions and the molar ratio of the colored complexes, the structure of the complexes are discussed.