Compensation of London Dispersion in the Gas Phase and in Aprotic Solvents

Robert Pollice, Felix Fleckenstein, Ilya Shenderovich, Peter Chen*

*Corresponding author voor dit werk

OnderzoeksoutputAcademicpeer review

22 Citaten (Scopus)

Samenvatting

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.
Originele taal-2English
Pagina's (van-tot) 14281-1428
Aantal pagina's8
TijdschriftAngewandte Chemie International Edition
Volume58
Nummer van het tijdschrift40
DOI's
StatusPublished - 1-okt.-2019
Extern gepubliceerdJa

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