Selectivity of 12-Crown-4 to Cations in CH3OH: A Monte Carlo Simulation Study

Theoretical calculations based on molecular mechanics (MM) and molecular orbital (MO) theories give structures in a vacuum, however, those results cannot be directly compared with those of experiments. In the host-guest interaction, factors in the selective extraction of any host species include the relative free energy of desolvation of the guest molecules and the free energy of organizing the host into a suitable conformation having remote substitution for binding. Because of the large number of particles forming these systems and the variety of different interactions established, molecular dynamics (MD) and Monte Carlo (MC) statistical mechanics computer simulations are well-suited theoretical tools for understanding and predicting the physicochemical properties of those solutions at the microscopic level. Several statistical mechanical procedures have evolved for computing free energy differences