Characterization of Methanol−Water and Acetonitrile−Water Association Using Multivariate Curve Resolution Methods

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Abstract
The solvatochromic comparison method has been used to probe the interactions of solutes with binary solvent mixtures of methanol−water and acetonitrile−water. The solute spectra recorded in these mixtures are composed of the additive spectral contributions of the different solvated species of the solute, i.e., the water-solvated species, the cosolvent-solvated species, and the species solvated by water−solvent complexes. Multivariate curve resolution-alternating least squares has been used to model the solvation of the solutes as a function of the composition of the binary solvent mixture. Spectra and concentration profiles of the dye surrounded by the different solvation environments have been isolated. For the first time, solute spectra solvated exclusively by methanol−water and acetonitrile−water complexes have been obtained, and the solvatochromic parameters of dipolarity/polarizability and hydrogen-bonding acidity have been estimated for these complex species.