利用金属离子的热力学半径预测金属配体配合物的稳定性常数

IF 3.8 3区化学 Q1 CHEMISTRY, INORGANIC & NUCLEAR

Comments on Inorganic Chemistry Pub Date : 2022-06-15 DOI:10.1080/02603594.2022.2087637

V. Solov'ev, A. Tsivadze

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引用次数: 3

摘要

摘要分析了第i和第j金属离子Mn+ (Ca2+、Cd2+、Co2+、Cu2+、Fe2+、La3+、Mg2+、Mn2+、Ni2+、Pb2+、Th4+、VO2+、Y3+、Zn2+)与水中不同有机配体(L)配合物的稳定性常数logK之间的线性自由能关系(LFER) logK j = a⋅logK i。从这432个LFER可以得出，每个金属离子都可以用一个参数来描述——热力学离子半径r，两个金属离子mi和mj与配体L的稳定性常数由简单的关系式logKj = (ri /rj)logKi表示。在未用于半径估计的228对金属离子对上测试了该关系的预测性能，这些金属离子对的配体数量从20到221不等。对于186个测试集，logK预测的均方根误差RMSE和平方决定系数的变化范围从0.50到2.0，对于218个测试集，均方根误差RMSE和平方决定系数的变化范围从0.849到0.500。

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Prediction of Stability Constants of metal-ligand Complexes Using Thermodynamic Radii of Metal Ions

ABSTRACT Linear Free Energy Relationships (LFER) logK j = a⋅logK i between the stability constants (logK) of the Mn+L complexes of ith and jth metal ions Mn+ (Ca2+, Cd2+, Co2+, Cu2+, Fe2+, La3+, Mg2+, Mn2+, Ni2+, Pb2+, Th4+, VO2+, Y3+, Zn2+) with diverse organic ligands (L) in water were analyzed. From these 432 LFER it follows that each metal ion can be described by one parameter - thermodynamic ionic radius r, and the stability constants of two metal ions M i and M j with a ligand L are related by the simple relationship logKj = (ri /rj )logKi . Predictive performance of this relationship was tested on 228 metal ion pairs which were not used for the radii estimations, and the number of ligands varied from 20 to 221 for these metal ion pairs. Root mean squared error RMSE and squared determination coefficient of the logK predictions vary from 0.50 to 2.0 for 186 test sets and from 0.849 to 0.500 for 218 test sets, respectively.

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来源期刊

Comments on Inorganic Chemistry 化学-无机化学与核化学

CiteScore

9.00

自引率

1.90%

发文量

审稿时长

>12 weeks

期刊介绍： Comments on Inorganic Chemistry is intended as a vehicle for authoritatively written critical discussions of inorganic chemistry research. We publish focused articles of any length that critique or comment upon new concepts, or which introduce new interpretations or developments of long-standing concepts. “Comments” may contain critical discussions of previously published work, or original research that critiques existing concepts or introduces novel concepts. Through the medium of “comments,” the Editors encourage authors in any area of inorganic chemistry - synthesis, structure, spectroscopy, kinetics and mechanisms, theory - to write about their interests in a manner that is both personal and pedagogical. Comments is an excellent platform for younger inorganic chemists whose research is not yet widely known to describe their work, and add to the spectrum of Comments’ author profiles, which includes many well-established inorganic chemists.