Visualizations of electric and magnetic interactions in ECD and ROA

TL;DR

This paper introduces visualized methods to analyze the physical mechanisms behind chiral molecules in ECD and ROA, focusing on electric and magnetic interactions and their relation to molecular structure and chirality.

Contribution

It presents new visualization techniques for electric and magnetic interactions in chiral molecules, linking molecular structure, vibrational modes, and optical responses.

Findings

Relationship between ROA response and molecular structure clarified

Chirality linked to anisotropy of transition dipole moments

Visualization of electric and magnetic interactions enhances understanding of chiral mechanisms

Abstract

The chiral source and its mechanism in the molecular system are of great significance in many fields. In this work, we proposed visualized methods to investigate physical mechanism of chiral molecule, where the electric and magnetic interactions are visualized with the transitional electric dipole moment, the transitional magnetic dipole moment and the transitional electric quadrupole moment, and their tensor product. The relationship between molecular ROA response and molecular structure was analyzed in an intuitive way. The relationship between chromophore chirality and molecular vibration mode are revealed via interaction between the transition electric dipole moment and the transition magnetic dipole moment. The molecular chirality is derived from the anisotropy of the molecular transition electric dipole moment and the transition magnetic dipole moment. The anisotropic dipole moment localized molecular chromophore is the source of the vibration mode in which the ROA responds to the reverse.