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

Rong Yang; Abudukadi Tudi; Yu Dang; Kewang Zhang; Hongsheng Shi

doi:10.1039/d3cp01081c

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

Phys Chem Chem Phys. 2023 Jul 19;25(28):18646-18651. doi: 10.1039/d3cp01081c.

Authors

Rong Yang^{1

2}, Abudukadi Tudi^{1

2}, Yu Dang^{1

2}, Kewang Zhang^{1

2}, Hongsheng Shi^{1

2}

Affiliations

¹ Research Center for Crystal Materials, Key Laboratory of Functional Materials and Devices for Special Environments, Xinjiang Technical Institute of Physics & Chemistry, Chinese Academy of Sciences, Xinjiang Key Laboratory of Electronic Information Materials and Devices, 40-1 South Beijing Road, Urumqi 830011, China. shihs@ms.xjb.ac.cn.
² Center of Materials Science and Optoelectronics Engineering, University of Chinese Academy of Sciences, Beijing 100049, China.

PMID: 37416980
DOI: 10.1039/d3cp01081c

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.