Modeling of dimers of chiral trifluoroacetylated aminoalcohols

Abstract

The formation of nanodroplets in solutions of gelating trifluoroacetylated amino alcohols (TFAAA), constituting one of the fractions of the dispersed phase, is simulated by the molecular dynamics method. It is shown that the main contribution to the energy of formation of nanodroplets comes from dispersion forces (~14 kJ/mol), which constitutes 3/4 of the total energy of interaction of a pair of molecules. The dipole–dipole component of the interaction energy for the molecules with anticollinear dipole moments is ~kT. It is shown that there are differences in the topology of pairs of bound homochiral TFAAA molecules, associated with their nonhomeomorphicity. In the first case, the chiral tetrahedrons of the molecules are nested into each other. During condensation, due to the formation of stacks, such pairs are capable of anisotropic growth. In the second case, the tetrahedrons join via their bases, creating isometric nuclei for isotropic condensation.