Modeling the Vibrational Circular Dichroism Spectroscopy of Phenylcyclohexanediol Solvated in Dimethyl Sulfoxide
Emeline Boyer1, Lou C G D'haese1,2, Jessica Bowles1
1Université Paris-Saclay, CNRS, Institut de Chimie Physique, UMR8000, 91405 Orsay, France.
None:
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.
More Related Videos
11:27Studying Soft-matter and Biological Systems over a Wide Length-scale from Nanometer and Micrometer Sizes at the Small-angle Neutron Diffractometer KWS-2
Published on: December 8, 2016
08:49Author Spotlight: Unveiling the Potential of VSFG Microscopy in Studying Mesoscopically Heterogeneous Self-Assembled Structures
Published on: December 1, 2023
Related Concept Videos
¹H NMR of Conformationally Flexible Molecules: Variable-Temperature NMR
¹³C NMR: Distortionless Enhancement by Polarization Transfer (DEPT)
¹H NMR of Conformationally Flexible Molecules: Temporal Resolution
Spectroscopy of Carboxylic Acid Derivatives
UV–Vis Spectroscopy: Molecular Electronic Transitions
IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration
According to Hooke's law, the vibrational frequency is directly proportional to...
