Excited States Symmetry Breaking and In-Plane Polarization Cause Chiral Reversal in Diastereomers

In this work, we investigate the electronic transitions and chirality of three isomers of huge conjugated systems: asymmetric diastereomers (MMMM) and two symmetrical diastereomers (PMPM and PPMM). The physical mechanism of flipping has been studied theoretically. The new ribbon-shaped polycyclic ar...

Full description

Saved in:
Bibliographic Details
Published in:Molecules (Basel, Switzerland) Switzerland), 2021-08, Vol.26 (15), p.4680
Main Authors: Wang, Chenglong, Wang, Jingang, Wang, Chunyang
Format: Article
Language:English
Subjects:
Broken symmetry
Catalysis
Chirality
chirality reversal
Diastereoisomers
electromagnetic interaction
Electromagnetic interactions
electronic transitions
Graphene
Isomers
Light
Linear polarization
Optical properties
Organic chemistry
Pesticides
Polarization
Polycyclic aromatic hydrocarbons
Symmetry
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:In this work, we investigate the electronic transitions and chirality of three isomers of huge conjugated systems: asymmetric diastereomers (MMMM) and two symmetrical diastereomers (PMPM and PPMM). The physical mechanism of flipping has been studied theoretically. The new ribbon-shaped polycyclic aromatic hydrocarbons (PAHs) molecule is formed by connecting three graphene-like systems with large conjugated π orbitals. By calculating and analyzing electromagnetic interaction decomposition over distance, it can be found that the chirality reversal of different energies is caused by the symmetrical fracture of TMDM in the Z direction. The chirality reversal at the same energy is caused by the in-plane polarization of the TMDM along the Y direction.
ISSN:1420-3049
1420-3049
DOI:10.3390/molecules26154680