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Predicting Relative Stability of Conformers in Solution with COSMO-RS
1Institute of Chemistry, University of Tartu , Ravila 14a, 50411 Tartu, Estonia.
The Journal of Physical Chemistry. A
|August 19, 2017
Summary
The COSMO-RS method accurately predicts the most stable molecular conformer in solution for 103 out of 105 molecules. This validates its use in predicting chemical properties where conformer stability is crucial.
Area of Science:
- Computational Chemistry
- Physical Chemistry
- Chemical Physics
Background:
- Molecular conformation significantly influences physical and chemical properties.
- Accurate prediction of conformer stability in solution is essential for reliable property calculations.
- Existing computational methods require validation against experimental data.
Purpose of the Study:
- To evaluate the predictive accuracy of the COSMO-RS method for relative conformer stability in solution.
- To compare COSMO-RS predictions with experimental conformer data for a diverse set of molecules.
- To assess the reliability of COSMO-RS for applications sensitive to conformational changes.
Main Methods:
- COSMO-RS computational method was employed.
- Predictions were compared against experimental conformer data for 105 molecules from 20 literature sources.
- Quantitative conformer abundances were analyzed for 16 molecules.
Main Results:
- COSMO-RS correctly identified the most stable conformer in 103 out of 105 evaluated molecules.
- The method reproduced quantitative conformer abundances only approximately.
- High accuracy was achieved in predicting the dominant conformer.
Conclusions:
- COSMO-RS is a reliable tool for determining the most stable molecular conformer in solution.
- The findings validate COSMO-RS for applications like predicting distribution coefficients, vapor pressures, and solubilities.
- Accurate consideration of conformer differences across phases is critical for robust chemical property predictions.