Electrostatic Modulation of Aromatic Rings via Explicit Solvation of Substituents

Kamila Muchowska, Catherine Adam, Ioulia Mati, Scott Cockroft

Research output: Contribution to journalArticlepeer-review

Abstract

Solvent effects are implicated as playing a major role in modulating electrostatic interactions via through-space and polarization effects, but these phenomena are often hard to dissect. By using synthetic molecular torsion balances and a simple explicit solvation model, we demonstrate that the solvation of substituents substantially affects the electrostatic potential of aromatic rings. Although polarization effects are important, we show that a simple additive through-space model also provides a reasonable account of the experimental data. The results deliver insights into solvent structure and might contribute to the development of computationally inexpensive solvent models.
Original languageEnglish
Pages (from-to)9976–9979
JournalJournal of the American Chemical Society
Volume135
Issue number27
Early online date24 Jun 2013
DOIs
Publication statusPublished - 2013

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