Attenuation of London Dispersion in Dichloromethane Solutions

Robert Pollice, Marek Bot, Ilia J. Kobylianskii, Ilya Shenderovich, Peter Chen*

*Corresponding author voor dit werk

OnderzoeksoutputAcademicpeer review

82 Citaten (Scopus)

Samenvatting

London dispersion constitutes one of the fundamental interaction forces between atoms and between molecules. While modern computational methods have been developed to describe the strength of dispersive interactions in the gas phase properly, the importance of inter- and intramolecular dispersion in solution remains yet to be fully understood because experimental data are still sparse in that regard. We herein report a detailed experimental and computational study of the contribution of London dispersion to the bond dissociation of proton-bound dimers, both in the gas phase and in dichloromethane solution, showing that attenuation of inter- and intramolecular dispersive interaction by solvent is large (about 70% in dichloromethane), but not complete, and that current state-of-the-art implicit solvent models employed in quantum-mechanical computational studies treat London dispersion poorly, at least for this model system.
Originele taal-2English
Artikelnummerjacs.7b06997
Pagina's (van-tot)13126-13140
Aantal pagina's15
TijdschriftJournal of the American Chemical Society
Volume139
Nummer van het tijdschrift37
Vroegere onlinedatum20-aug.-2017
DOI's
StatusPublished - 20-sep.-2017
Extern gepubliceerdJa

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