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Cover Image, Volume 37, Issue 1
Publication year - 2016
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.24263
Subject(s) - solvation , gibbs free energy , cover (algebra) , chemistry , thermodynamics , crystallography , solvent , physics , organic chemistry , mechanical engineering , engineering
On page 18 (DOI: 10.1002/jcc.23914 ), the Gibbs energies of association between primary alkyl ammonium ions and crown ethers in solution are measured and calculated by Andreas J. Achazi, Larissa K. S. von Krbek, Christoph A. Schalley, and Beate Paulus. Measurements were carried out by isothermal titration calorimetry. Calculations were done as accurate as possible for the gas phase with DFT‐D3(BJ). The Gibbs energies to transfer the educts in the gas phase and the products back in solution were calculated with the solvation model COSMO‐RS in order to get the Gibbs energies of association in solution. Calculated and measured Gibbs energies of association in solution agree well and reveal a strong solvent‐dependent ion pair effect.