Abstract

An approach to predict the stability constants of coronates from the properties of solvents, cations, and crown ethers has been developed based on exploratory and neural network methods for mathematical modeling of equilibria in solutions. Exploratory (factor, cluster, discriminant, canonical, decision trees), regression, and neural network (supervised and Kohonen network) models of 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) solutions have been developed according to the properties of solvents (diameter of solvent molecule, Kamlet–Taft parameter, Dimroth–Reichardt parameter, dielectric constant), crown ethers (Balaban topological index), and cations (cation diameter) at 298.15 K.

中文翻译：

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某些纯溶剂中冠醚与碱和碱土金属的配合物稳定性的经验模型

摘要

基于探索性和神经网络方法，开发了一种根据溶剂，阳离子和冠醚的性质预测冠状化合物稳定性常数的方法，用于对溶液中的平衡进行数学建模。冠醚稳定性的探索性模型（因子，聚类，判别式，规范树，决策树），回归和神经网络（监督和Kohonen网络）模型（12С4、13С4、14С4、15С4、15С5、18С6、21С7、24С8，B12C4 ，B15C5，CH15C5，CH18C6，DCH18C6，DCH21C7，DB18C6，DB21C7，DB24C8，DB27C9和DB30C10）与碱金属（Li ⁺，Na ⁺，K ⁺，Cs ⁺，Rb ⁺）和碱土（Ca ^{2 +}，Sr 2 ⁺，Ba ²⁺）根据溶剂的性质（溶剂的直径）开发了水溶液和非水（丙酮，乙腈，二甲基亚砜，甲醇，吡啶，二甲基甲酰胺，二恶烷，碳酸亚丙酯，1,2-二氯乙烷和硝基苯）溶液中的金属分子，Kamlet-Taft参数，Dimroth-Reichardt参数，介电常数），冠醚（Balaban拓扑指数）和阳离子（阳离子直径）在298.15K。