Cosolvency
has been observed in many systems. To reveal the mechanism
of cosolvency from the molecular level, the effects of molecular conformation,
supramolecular clusters, and interactions on cosolvency were systematically
investigated using tolbutamide as a model compound, through experimental
exploration, spectral detection, and molecular simulation. The results
show that, under the influence of intermolecular and intramolecular
interactions, the dominant solute molecular conformations transform
and the supramolecular clusters change in different solution systems,
which then lead to the cosolvency phenomena.