Pollice, Robert and Fleckenstein, Felix and Shenderovich, Ilya and Chen, Peter (2019) Compensation of London Dispersion in the Gas Phase and in Aprotic Solvents. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 58 (40). pp. 14281-14288. ISSN 1433-7851, 1521-3773
Full text not available from this repository. (Request a copy)Abstract
The importance of London dispersion for structure and stability of molecules with less than about 200 atoms has been established in recent years but the quantitative understanding is still largely based on computations because of a persistent lack of suitable experimental data. We herein report a comprehensive computational and experimental study of the compensation of London dispersion in proton-bound dimer dissociations showing that total compensation is largely invariant in both polar and nonpolar aprotic solvents spanning a wide range of bulk polarizabilities. Additionally, we find that compensation by solvent (which is about 40-80 %) largely dominates over compensation in the gas phase (which is about 0-40 %) for typical experimental temperatures.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | DER-WAALS INTERACTIONS; ADAPTED PERTURBATION-THEORY; MOLECULAR TORSION BALANCE; INTERMOLECULAR INTERACTIONS; FREE-ENERGIES; AROMATIC STACKING; REFRACTIVE-INDEX; SCREENING MODEL; SOLVATION; CHEMISTRY; aprotic solvents; dispersion forces; molecular recognition; non-covalent interactions; solvent effects |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Central Analytical Services |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 31 Mar 2020 09:04 |
| Last Modified: | 31 Mar 2020 09:04 |
| URI: | https://pred.uni-regensburg.de/id/eprint/26395 |
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