Empirical Models of Stability of Crown Ether Complexes with Alkaline and Alkaline-Earth Metals in Selected Pure Solvents

Abstract

Abstract: An approach to predict the stability constants of coronates from theproperties of solvents, cations, and crown ethers has been developed based onexploratory and neural network methods for mathematical modeling of equilibriain solutions. Exploratory (factor, cluster, discriminant, canonical, decisiontrees), regression, and neural network (supervised and Kohonen network) modelsof the stability of crown ethers (12С4, 13С4, 14С4, 15С4, 15С5, 18С6, 21С7,24С8, B12C4, B15C5, CH15C5, CH18C6, DCH18C6, DCH21C7, DB18C6, DB21C7, DB24C8,DB27C9, and DB30C10) complexes with cations of alkali(Li+, Na+,K+, Cs+,Rb+) and alkaline-earth(Ca2+, Sr2+,Ba2+) metals in aqueous and non-aqueous (acetone,acetonitrile, dimethyl sulfoxide, methanol, pyridine, dimethylformamide,dioxane, propylene carbonate, 1,2-dichloroethane, and nitrobenzene) solutionshave been developed according to the properties of solvents (diameter of solventmolecule, Kamlet–Taft parameter, Dimroth–Reichardt parameter, dielectricconstant), crown ethers (Balaban topological index), and cations (cationdiameter) at 298.15 K.