caa a22 4500 475760824 CHVBK 20180406123550.0 cr unu---uuuuu 170329e20000401xx s 000 0 eng 10.1007/BF02495468 doi (NATIONALLICENCE)springer-10.1007/BF02495468 Structural peculiarities of particle solvation in N,N -dimethylformamide [Elektronische Daten] [Yu. Bushuev, T. Dubinkina, V. Korolev] Monte Carlo computer simulation of infinitely dilute solutions of Cs+ and I− ions and Xe atoms inN,N-dimethylformamide (DMF) was performed. Peculiarities of intermolecular interactions and structural properties of the solutions were investigated. The solvation enthalpies of cations and anions are close, but the energies of the ion-solvent and solventsolvent interactions differ appreciably. The solute particles affect the energy and structural properties of DMF only in spatially localized domains. The second solvation shell of the solute particles was not structurally allocated. Two structurally and energetically differing states of DMF molecules (with normal and anomalous orientation of the dipole moments) exist in solution of Cs+ cations. The anomalous orientation of DMF molecules is due to the solvation steric effect, packing, and kinematic factors. Kluwer Academic/Plenum Publishers, 2000 organic solvents, amides, N,N -dimethylformamide, ionic solvation, structure of liquid, intermolecular interactions nationallicence computer simulation of liquids, Monte Carlo method nationallicence Bushuev Yu Ivanovo State University of Chemical Technology, 7 prosp. F. Engel'sa, 153460, Ivanovo, Russian Federation aut Dubinkina T. Ivanovo State University of Chemical Technology, 7 prosp. F. Engel'sa, 153460, Ivanovo, Russian Federation aut Korolev V. Institute of Solution Chemistry, Russian Academy of Sciences, 1 ul. Akademicheskaya, 153045, Ivanovo, Russian Federation aut Russian Chemical Bulletin Kluwer Academic Publishers-Plenum Publishers 49/4(2000-04-01), 588-600 1066-5285 49:4<588 2000 49 11172 https://doi.org/10.1007/BF02495468 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF02495468 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Bushuev Yu Ivanovo State University of Chemical Technology, 7 prosp. F. Engel'sa, 153460, Ivanovo, Russian Federation aut NATIONALLICENCE 700 1- Dubinkina T. Ivanovo State University of Chemical Technology, 7 prosp. F. Engel'sa, 153460, Ivanovo, Russian Federation aut NATIONALLICENCE 700 1- Korolev V. Institute of Solution Chemistry, Russian Academy of Sciences, 1 ul. Akademicheskaya, 153045, Ivanovo, Russian Federation aut NATIONALLICENCE 773 0- Russian Chemical Bulletin Kluwer Academic Publishers-Plenum Publishers 49/4(2000-04-01), 588-600 1066-5285 49:4<588 2000 49 11172 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer