The Physical Mechanism of Linear and Nonlinear Optical Properties of Nanographene-Induced Chiral Inversion
Zhiyuan Yang,
Xinwen Gai,
Yi Zou
et al.
Abstract: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 Hirshf… Show more
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