Modulation of chiral spectral deflection by van der Waals force-induced molecular electropolarization in catenane oligomers

Li, Ning; Zhang, Lei; Wang, Jingang

doi:10.1039/d3ra00786c

Cited by 4 publications

(1 citation statement)

References 38 publications

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“…The UV-Vis spectra, ECD spectra, TMD and Raman spectra of the system were generated using Origin 2022 software [ 37 ]. Furthermore, employing the VMD program [ 38 ], we plotted the CDD diagram, TEDM, TMDM, IGMH and ESP of the system [ 39 , 40 , 41 ]. Additionally, the vibration modes of 1-meso and 1-rac were depicted using GaussView, while the magnetic induced current density was illustrated using the AICD program [ 42 ].…”

Section: Calculation Methodsmentioning

confidence: 99%

The Physical Mechanism of Linear and Nonlinear Optical Properties of Nanographene-Induced Chiral Inversion

Yang,

Gai,

Zou

et al. 2024

Molecules

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Based on density functional theory (DFT) and wave function analysis, the ultraviolet and visible spectrophotometry (UV-Vis) spectra and Raman spectra of 1-meso and 1-rac obtained by the chiral separation of chiral nanographenes are theoretically investigated. The electron excitation properties of 1-meso and 1-rac are studied by means of transition density matrix (TDM) and charge density difference (CDD) diagrams. The intermolecular interaction is discussed based on an independent gradient model based on Hirshfeld partition (IGMH). The interaction of 1-meso and 1-rac with the external environment is studied using the electrostatic potential (ESP), and the electron delocalization degree of 1-meso and 1-rac is studied based on the magnetically induced current under the external magnetic field. Through the chiral separation of 1-rac, two enantiomers, 1-(P, P) and 1-(M, M), were obtained. The electrical–magnetic interaction of the molecule is revealed by analyzing the electron circular dichroism (ECD) spectra of 1-meso, 1-(P, P) and 1-(M, M), the transition electric dipole moment (TEDM) and the transition magnetic dipole moment (TMDM). It is found that 1-(P, P) and 1-(M, M) have opposite chiral properties due to the inversion of the structure.

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