Modeling the Vibrational Circular Dichroism Spectroscopy of Phenylcyclohexanediol Solvated in Dimethyl Sulfoxide Using Polarizable Molecular Dynamics

Modeling vibrational circular dichroism (VCD) spectra in solution remains a complex task due to the intricate interactions involved. Recent advances in computational chemistry, particularly the implementation of polarizable force fields, have greatly improved the description of environmental effects in classical molecular dynamics simulations. In this study, we use the AMOEBA polarizable model to calculate VCD spectra through the expression of the electric and magnetic dipole moments developed recently [ Bowles, J. . ChemPhysChem 2024, 25, e202300982 .] in combination with the use of induced dipole models. This methodology enables the reliable treatment of flexible molecules and has been applied to the 1-Phenyl-1,2-Cyclohexanediol (PC) molecule solvated in dimethyl sulfoxide (DMSO). The computed infrared and VCD spectra provide detailed insights into molecular conformations and solute–solvent interactions. An in-depth investigation was conducted into the possible effects of system size, concentration, and spectral convergence. Comparison with experimental vibrational frequencies in deuterated solvent further supports the interpretation of spectral features, although residual differences in the spectral shifts and broadenings prove to be challenging for theory, especially in the case of VCD.