1444155-36-5Relevant articles and documents
Electrostatic modulation of aromatic rings via explicit solvation of substituents
Muchowska, Kamila B.,Adam, Catherine,Mati, Ioulia K.,Cockroft, Scott L.
supporting information, p. 9976 - 9979 (2013/07/26)
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.
