Molecular dynamics studies of the chiral molecules in a time-dependent electric field

Molecular dynamics simulations were employed to study interactions such as antisymmetric nuclear magnetic shielding and indirect spin-spin coupling in 1,1,1-trifluoropropan-2-ol. The findings indicate that the oscillation rate of a radiofrequency electric field significantly affects the spin states induced by these interactions, especially near gigahertz frequencies. This phenomenon is attributed to dielectric losses in the electromagnetic field, which modify the amplitude and phase of the chirality-sensitive signal.The supplementary materials for this study include:Three Wolfram Mathematica 11 files for computing state amplitudes and processing molecular dynamics data.Thirteen Mathematica packages with auxiliary functions detailed in Table S11.Ten text files containing molecular parameters, as described in Table S12.An Origin 9.60 file with MD ensemble averaged components of TFP molecular frame vectors and Langevin curve fits.These Mathematica files can be accessed using the free Wolfram Player software, available at www.wolfram.com.