Hybrid Integral Equation/Monte Carlo Approach to Complexation Thermodynamics

Autor:	Stefan M. Kast, K. Friedemann Schmidt
Rok vydání:	2002
Předmět:	Chemistry Monte Carlo method Thermodynamics Alkali metal Integral equation Surfaces Coatings and Films Ion Solvent chemistry.chemical_compound Materials Chemistry Physical and Theoretical Chemistry Perturbation theory Selectivity Acetonitrile
Zdroj:	The Journal of Physical Chemistry B. 106:6289-6297
ISSN:	1520-5207 1520-6106
DOI:	10.1021/jp020495+
Popis:	A new method for the rapid calculation of complexation free energy surfaces (FES) in solution is presented. The Monte Carlo (MC) simulation technique for solute−solute statistics is combined with the reference interaction site model (RISM) integral equation theory for solute−solvent and pure solvent statistics. Statistical-mechanical perturbation theory is used to determine complexation potentials of mean force and, from these, standard free energies of binding. The hybrid RISM/MC method is applied to calculate the selectivity of rigid 18-crown-6 for alkali metal ions in liquid methanol and acetonitrile. A full atom model of the host in its D3h conformation is used for the calculations. The difference of binding free energies between the various ions is found to be in excellent agreement with the experimental data in the case of methanol, less accurate for acetonitrile. Additional information about the structure of the FES is extracted by scanning its topography. Two-dimensional slices through the FES are...
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::641d5af50306309c53334749a47ac59a https://doi.org/10.1021/jp020495+ Zobrazit plný text záznamu