Dispersed phase particles in the solutions of chiral trifluoroacetylated α-aminoalcohols

Abstract The cooling solutions of chiral trifluoroacetylated α -aminoalcohols (TFAAA) gelate due to the formation of supramolecular fibers (strings). The strings get formed at concentrations exceeding some critical threshold, while the dispersed phase particles were constantly present in the TFAAA solutions below this threshold. The dispersed phase was never observed in non-gelating systems. MD simulations allowed to track the TFAAA aggregates formation and characterize their structures. The aggregates appeared to be liquid blobs composed both of the TFAAA and solvent molecules. The blobs were isometric in the non-gelating and anisometric in gelating systems. The blobs surface was fractal with a dimension of ∼ 1.5 , that corresponds to a layer composed of branching fibers. A similar topology was observed in the “star-like” structures formed by strings. MD simulations revealed one of the possible ways the one-dimensional stacks of the TFAAA molecules get formed. The latter can account for the quasi-one-dimensional strings forming.