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Theoretical and experimental investigation of crown/ammonium complexes in solution.
- Source :
-
Journal of computational chemistry [J Comput Chem] 2016 Jan 05; Vol. 37 (1), pp. 18-24. Date of Electronic Publication: 2015 Apr 13. - Publication Year :
- 2016
-
Abstract
- The Gibbs energies of association ΔGsolT between primary alkyl ammonium ions and crown ethers in solution are measured and calculated. Measurements are performed by isothermal titration calorimetry and revealed a strong solvent-dependent ion pair effect. Calculations are performed with density functional theory including Grimme's dispersion correction D3(BJ). The translational, rotational, and vibrational contributions to the Gibbs energy of association ΔGsolT are taken into account by a rigid-rotor-harmonic-oscillator approximation with a free-rotor approximation for low lying vibrational modes. Solvation effects δGseT are taken into account by applying the continuum solvation model COSMO-RS. Our study aims at finding a suitable theoretical method for the evaluation of the host guest interaction in crown/ammonium complexes as well as the observed ion pair effects. A good agreement of theory and experiment is only achieved, when solvation and the effects of the counterions are explicitly taken into account.<br /> (© 2015 Wiley Periodicals, Inc.)
Details
- Language :
- English
- ISSN :
- 1096-987X
- Volume :
- 37
- Issue :
- 1
- Database :
- MEDLINE
- Journal :
- Journal of computational chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 25868688
- Full Text :
- https://doi.org/10.1002/jcc.23914