Issue 28, 2023

Linear π-conjugated units of the D∞h point group as superior ultraviolet birefringent units

Abstract

At present, birefringent materials face a limited selection of large structural anisotropic functional modules (FMs). In this paper, we present a series of linear units which belong to the D∞h point group represented by (BO2) proposed as novel birefringent active FMs. By analyzing the molecular orbital of the (BO2) unit, it is found that there are relatively fewer non-bonding orbitals in (BO2) than in (BO3)3− and the delocalized π bonds in (BO2) appear in shallow energy levels, which are easily excited. Through first-principles modeling and simulation, it is found that the delocalized π bonds in (BO2) can still show obvious transition processes, which produce a significant gain to the birefringence. Besides, a series of compounds containing linear anionic frameworks which also belong to the D∞h point group show excellent optical anisotropy in the same way. Therefore, the linear anionic basic units which belong to the D∞h point group have the great potential to become new birefringent FMs.

Graphical abstract: Linear π-conjugated units of the D∞h point group as superior ultraviolet birefringent units

Supplementary files

Article information

Article type
Communication
Submitted
09 mar. 2023
Accepted
22 jún. 2023
First published
26 jún. 2023

Phys. Chem. Chem. Phys., 2023,25, 18646-18651

Linear π-conjugated units of the D∞h point group as superior ultraviolet birefringent units

R. Yang, A. Tudi, Y. Dang, K. Zhang and H. Shi, Phys. Chem. Chem. Phys., 2023, 25, 18646 DOI: 10.1039/D3CP01081C

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