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New combined approach for prediction of stability constants of metal–ligand complexes using thermodynamic radii of metal ions and ensembles of regression modelsстатья
Статья опубликована в высокорейтинговом журнале
Информация о цитировании статьи получена из
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Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 15 февраля 2024 г.
- Авторы: Solov'ev Vitaly, Tsivadze Aslan
- Журнал: Inorganic Chemistry Communications
- Том: 158
- Год издания: 2023
- Издательство: Elsevier BV
- Местоположение издательства: Netherlands
- Номер статьи: 111498
- DOI: 10.1016/j.inoche.2023.111498
- Аннотация: A new combined approach on the base of radii thermodynamic (RT) of metal ions and ensembles of regression models (ERM) was applied to predict the stability constants (log K) of the ML complexes of 26 metal ions (M) with various organic ligands (L) in water. ERM were built on largest and structurally diverse data sets for 416 (Cd2+), 396 (Co2+), 883 (Cu2+), 612 (Ni2+), and 568 (Zn2+) complexes. RT and ERM have been used to predict log K of the complexes of 26 metal ions (Ca2+, Cd2+, Co2+, Cu2+, Fe2+, La3+, Mg2+, Mn2+, Ni2+, Pb2+, VO2+, Y3+, Zn2+, Ce3+, Pr3+, Nd3+, Sm3+, Eu3+, Gd3+, Tb3+, Dy3+, Ho3+, Er3+, Tm3+, Yb3+, and Lu3+). The approach performs well on the 21 external test sets: root mean square error varies from 1.1 to 1.6 for 16 metal ions, from 1.7 to 2.0 (Eu3+, Dy3+, and Mn2+), 2.4 and 2.8 for Gd2+ and VO2+, respectively. The accuracy of predictions of the stability constants using the combined approach is comparable with that of QSPR methods and DFT calculations. A predictor of the stability constants log K of the ML complexes of 27 metal ions is publically available on the server http://vpsolovev.ru/programs/ as a program StaCoRT under Windows operating systems.
- Добавил в систему: Соловьев Виталий Петрович