Simulation of the Chiral Sum Frequency Generation Response of Supramolecular Structures Requires Vibrational Couplings.

ABSTRACT: Chiral vibrational sum frequency generation (SFG) spectroscopy probes the structure of the solvation shell around chiral macromolecules. The dominant theoretical framework for understanding the origin of chiral SFG signals is based on the analysis of molecular symmetry, which assumes no interaction between molecules. However, water contains strong intermolecular interactions that significantly affect its properties. Here, the role of intermolecular vibrational coupling in the chiral SFG response of the O-H stretch of water surrounding an antiparallel β-sheet at the vacuum-water interface is investigated. Both intramolecular and intermolecular couplings between O-H groups are required to simulate the full lineshape of the chiral SFG signal. This dependence is also observed for a chiral wate

SUBMITTER: Konstantinovsky D 

PROVIDER: S-EPMC9059521 | biostudies-literature | 2021 Nov

REPOSITORIES: biostudies-literature