Библиографическое описание:Chelation of rare earth metals by perfluorinated β-diketones bearing nitrogen heterocycles rings : научное издание / Maxim A. Lutoshkin [et al.]. - Текст : непосредственный // Journal of Molecular Liquids. - 2024. - Т. 408, № . - P. 125302. - This work was conducted within the framework of the budget project FWES-2021-0012 for Institute of Chemistry and Chemical Technology SB RAS using the equipment of Krasnoyarsk Regional Research Equipment Centre of SB RAS. Numerical computations were performed on the MVS-1000M cluster of the Institute of computational modeling SB RAS. We are grateful to Dr. Alexander A. Pavlov and Veronika V. Garaeva (A.N. Nesmeyanov Institute of Organoelement Compounds of the Russian Academy of Sciences) for the recording of NMR spectra of the compound F3. NMR data were obtained with the financial support from the Ministry of Science and Higher Education of the Russian Federation using the equipment of the Center for molecular composition studies of INEOS RAS. - ISSN 0167-7322. - ISSN 1873-3166, DOI 10.1016/j.molliq.2024.125302.
Аннотация:Aqueous equilibria of three substituted perfluorinated 1,3-diketones with pyrrole, pyrazole, and pyridine rings have been extensively studied in aqueous solutions. Thermodynamic characteristics of dissociation, protonation, and chelation processes have been investigated by UV–Vis spectroscopy using non-linear regression analysis. Acid-base parameters were discovered in the acidity range from highly acidic media (C(HCl) = 10 M) to alkaline pH region. Dissociation constants (pKa) have been determined in glycine-HCl, phosphate-citrate, and TRIS-HCl buffered media. Protonation activities were studied by the Cox-Yates approach in concentrated hydrochloric acid solutions. First formation constants of ML complex species with trivalent ions of Sc3+, Y3+, La3+, Ce3+, Pr3+, Nd3+, Sm3+, Eu3+, Gd3+, Dy3+, Tb3+, Ho3+, Er3+, Tm3+, Yb3+, and Lu3+ have been obtained in the pH within 3.0–5.6 (I = 0.5 M, NaCl). True stability constants have been calculated using determined acid-base parameters considering side reactions. The “True” formation constants lie from 3.7 to 6.9 logarithmic units and have a linear relationship with the ionic (Coulomb) potential of metals. DFT and TD-DFT simulations have been performed for the modeling of the data obtained.
Издательство:Elsevier Science Publishing Company, Inc.
Источник:Journal of Molecular Liquids
Выпуск:Т. 408
Номера страниц:125302
Держатель оригинала документа:Institute of Chemistry and Chemical Technology SB RAS, Federal Research Center “Krasnoyarsk Science Center SB RAS”, P. N. Lebedev Institute of Physics of the Russian Academy of Sciences, V. Plekhanov Russian University of Economics
Количество экземпляров:
Твёрдая копия издания отсутствует в фонде библиотеки
