Klamt, Andreas and Eckert, Frank and Diedenhofen, Michael (2009) Prediction of the Free Energy of Hydration of a Challenging Set of Pesticide-Like Compounds. JOURNAL OF PHYSICAL CHEMISTRY B, 113 (14). pp. 4508-4510. ISSN 1520-6106,
Full text not available from this repository. (Request a copy)Abstract
In a blind validation test the COSMO-RS method, a combination of the quantum chemical dielectric continuum solvation model COSMO with a statistical thermodynamics treatment for more realistic solvation (RS) simulations, has been used for the direct prediction of transfer free energies of 55 demanding pesticide-like compounds. Comparison with experimental data yields an rms deviation of similar to 2 kcal/mol, which is in the order of the estimated inaccuracy of the experimental data. A detailed comparison reveals experimental and calculation pitfalls on conformational flexible, multi functional, polar compounds.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | MODEL; APPROXIMATION; SOLVENTS; ATOMS; COSMO; |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 18 Sep 2020 06:36 |
| Last Modified: | 18 Sep 2020 06:36 |
| URI: | https://pred.uni-regensburg.de/id/eprint/29128 |
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