Electrostatic modulation of aromatic rings via explicit solvation of substituents
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.
Muchowska, Kamila B.,Adam, Catherine,Mati, Ioulia K.,Cockroft, Scott L.
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p. 9976 - 9979
(2013/07/26)
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