Quantitative model for rationalizing solvent effect in noncovalent CH-Aryl interactions.

ABSTRACT: The strength of CH-aryl interactions (ΔG) in 14 solvents was determined via the conformational analysis of a molecular torsion balance. The molecular balance adopted folded and unfolded conformers in which the ratio of the conformers in solution provided a quantitative measure of ΔG as a function of solvation. While a single empirical solvent parameter based on solvent polarity failed to explain solvent effect in the molecular balance, it is shown that these ΔG values can be correlated through a multiparameter linear solvation energy relationship (LSER) using the equation introduced by Kamlet and Taft. The resulting LSER equation [ΔG = -0.24 + 0.23α - 0.68β - 0.1π* + 0.09δ]-expresses ΔG as a function of Kamlet-Taft solve

SUBMITTER: Emenike BU 

PROVIDER: S-EPMC5975927 | biostudies-literature | 2016 Feb

REPOSITORIES: biostudies-literature