Structural peculiarities of particle solvation in N,N-dimethylformamide

Monte Carlo computer simulation of infinitely dilute solutions of Cs' and I - ions and Xe atoms in N,N-dimethylformamide (DMF) was performed. Peculiari ties of intermolecular interactions and structural properties of the soluti ons were investigated. The solvation enthalpies of cations and anions are c lose, but the energies of the ion-solvent and solvent-solvent interactions differ appreciably. The solute particles affect the energy and structural p roperties of DMF only in spatially localized domains. The second solvation shell of the solute particles was nor structurally allocated. Two structura lly and energetically differing states of DMF molecules (with normal and an omalous 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.