Intermolecular interactions in solution: elucidating the influence of the solvent.
A new approach for the analysis of intermolecular interactions in a solution is proposed. The changes in the interaction energy components due to the solvent effects are estimated on the basis of the interaction energy calculated in the presence of the electric field induced in a polarizable medium, or in the field of the effective fragment potentials. Obtained results indicate a significant increase in stabilization resulting from electrostatic interactions as a result of the cooperative interactions between interacting subsystems and solvent molecules.
Gora
Robert W
RW
Institute of Physical and Theoretical Chemistry, I-30, Wroclaw University of Technology, Wyb. Wyspianskiego 27, 50-370 Wroclaw, Poland.
Bartkowiak
Wojciech
W
Roszak
Szczepan
S
Leszczynski
Jerzy
J