The nuclear magneto-electric response of a chiral molecule via molecular dynamics in a time-dependent electric field

Abstract

A chiral molecule with a permanent electric dipole moment aligns partially in an external electric field, preventing antisymmetric nuclear spin interactions from averaging out. Molecular dynamics simulations were used to investigate two such interactions – antisymmetric nuclear magnetic shielding and indirect spin–spin coupling in the light fluorinated alcohol, 1,1,1-trifluoropropan-2-ol. The results show that the rate at which a radiofrequency electric field oscillates significantly influences the spin states induced by these interactions, particularly when the frequency approaches a few gigahertz. This effect can be explained by considering dielectric losses in the electromagnetic field, which alter the amplitude and phase of the chirality-sensitive signal. As a result, at sufficiently high frequencies, the signal phase associated with a specific enantiomer may become reversed.