|
ИСТИНА |
Войти в систему Регистрация |
ИПМех РАН |
||
Prediction of Stability Constants of metal-ligand Complexes Using Thermodynamic Radii of Metal Ionsстатья
Статья опубликована в высокорейтинговом журнале
Статья опубликована в журнале из списка Web of Science и/или Scopus- Авторы: Solov’ev Vitaly, Tsivadze Aslan
- Журнал: Comments on Inorganic Chemistry
- Том: 43
- Номер: 1
- Год издания: 2023
- Издательство: Taylor & Francis
- Местоположение издательства: United Kingdom
- Первая страница: 16
- Последняя страница: 33
- DOI: 10.1080/02603594.2022.2087637
- Аннотация: Linear Free Energy Relationships (LFER) logKj = a*logKi between the stabilityconstants (logK) of the M(n+)L complexes of ith and jth metal ions M(n+) (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 bedescribed by one parameter - thermodynamic ionic radius r, and the stability constants of two metal ions Mi and Mj 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. Rootmean squared error RMSE and squared determination coefficient R2det 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.
- Добавил в систему: Соловьев Виталий Петрович