Electrostatic Modulation of Aromatic Rings via Explicit
Solvation of Substituents
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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