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利用各种物理化学常数,定量地计算反应进行的合理条件、反应物所需浓度及反应机理等的工作已受到了一定的重视。例如及童沈阳等都对有机试剂与金属离子反应的最佳酸度作了定量计算并研究了有关反应的反应机理。本文介绍用计算机研究有机试剂与金属离子间形成螫合物的方法,探讨了形成螯合物的最适酸度与螯合物的有效常数间的定量关系。这对于从理论上预测成螯反应的条件、研究反应机理均有一定的意义。
The use of a variety of physicochemical constants, quantitatively calculate the reasonable conditions for the reaction, the required concentration of reactants and reaction mechanism work has received some attention. For example, and Tong Shenyang and other organic reagents and metal ions for optimal acidity were calculated quantitatively and the reaction mechanism of the reaction. In this paper, the method of computer to study the formation of complexes between organic reagents and metal ions is introduced. The quantitative relationship between the optimum acidity of the chelate and the effective constant of the chelate is discussed. This is of theoretical significance for predicting chelation reaction conditions and studying the reaction mechanism.