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Information × Registration Number 0304U004161, 0103U004189 , R & D reports Title Structure, dunamics and interparticle interactions in liguid non - agueous ion-molecular systems popup.stage_title Потенціальні, електротранспортні та структурні характеристики іон-молекулярних систем Head V'jnik I.N., Доктор хімічних наук Registration Date 25-03-2004 Organization Kharkov National University named after V.N.Karazin popup.description2 Objects of investigation: salt-solvated systems, solutions of LiTFSI in DME, solutions of LiClO4 and Bu4NСlO4 in dimethyl formamide. The aim of this work is to obtain reliable and detailed information about microscopic structure, ionic dynamics and energetics of interparticle interactions in nonaqueous liquid ion-molecular systems (NLIMS) based on the salts of lithium and some double charged cations by means of theoretical (ab initio quantum-chemical calculations) and experimental (conductometry) methods for the purpose of validation and perfection of theoretical concepts for description of practically useful transport (conductance, diffusion, viscosity) and electrochemical properties of NLIMS. Methods of investigation: conductometry, quantum-chemical calculations. Quantum-chemical investigation of coordination and energy of interparticle interactions in the system Li+ - TFSI- - DME and complexes [Li+ - TFSI- ] and [Li+- DME] were performed. It was established that for correct calculation of the formation energy of solvato-complexes within supramolecular approach one should take into account basis set superposition error. On the basis of obtained results it was predicted an existence of an extremum in dependencies composition vs. physicochemical properties in salt-solvated system LiTFSI - DME at the components ratio 1:1. Limiting molar conductivities and ion association constants of LiClO4 and Bu4NСlO4 in dimethyl formamide at 5-125 °С are determined by the results of conductometric experiments. It is established that LiClO4 and Bu4NСlO4 in dimethyl formamide are low associated electrolytes within investigated concentration range. On the basis of the analysis of the attraction friction coefficients it is shown that Li+ exerts the largest influence on dynamics of the nearest molecules, that agrees with values and temperature change of the radii of ions solvation shells. Product Description popup.authors popup.nrat_date 2020-04-02 Close