{"title":"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","authors":"V. Solov'ev, A. Tsivadze","doi":"10.1080/02603594.2022.2087637","DOIUrl":null,"url":null,"abstract":"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.","PeriodicalId":10481,"journal":{"name":"Comments on Inorganic Chemistry","volume":"36 1","pages":"16 - 33"},"PeriodicalIF":3.8000,"publicationDate":"2022-06-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"3","resultStr":"{\"title\":\"Prediction of Stability Constants of metal-ligand Complexes Using Thermodynamic Radii of Metal Ions\",\"authors\":\"V. Solov'ev, A. Tsivadze\",\"doi\":\"10.1080/02603594.2022.2087637\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"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.\",\"PeriodicalId\":10481,\"journal\":{\"name\":\"Comments on Inorganic Chemistry\",\"volume\":\"36 1\",\"pages\":\"16 - 33\"},\"PeriodicalIF\":3.8000,\"publicationDate\":\"2022-06-15\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"3\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Comments on Inorganic Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://doi.org/10.1080/02603594.2022.2087637\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"CHEMISTRY, INORGANIC & NUCLEAR\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Comments on Inorganic Chemistry","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1080/02603594.2022.2087637","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, INORGANIC & NUCLEAR","Score":null,"Total":0}
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.
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.
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