Chiral Jahn-Teller Distortion in Quasi-Planar Boron Clusters

Dongbo Zhao; Yilin Zhao; Tianlv Xu; Xin He; Shankai Hu; Paul W Ayers; Shubin Liu

doi:10.3390/molecules29071624

Chiral Jahn-Teller Distortion in Quasi-Planar Boron Clusters

Molecules. 2024 Apr 4;29(7):1624. doi: 10.3390/molecules29071624.

Authors

Dongbo Zhao¹, Yilin Zhao², Tianlv Xu³, Xin He⁴, Shankai Hu¹, Paul W Ayers², Shubin Liu^{5

6}

Affiliations

¹ Institute of Biomedical Research, Yunnan University, Kunming 650500, China.
² Department of Chemistry and Chemical Biology, McMaster University, Hamilton, ON L8S 4M1, Canada.
³ College of Chemistry and Chemical Engineering, Hunan Normal University, Changsha 410081, China.
⁴ Qingdao Institute for Theoretical and Computational Sciences, Shandong University, Qingdao 266237, China.
⁵ Research Computing Center, University of North Carolina, Chapel Hill, NC 27599-3420, USA.
⁶ Department of Chemistry, University of North Carolina, Chapel Hill, NC 27599-3290, USA.

Abstract

In this work, we have observed that some chiral boron clusters (B16-, B20-, B24-, and B28-) can simultaneously have helical molecular orbitals and helical spin densities; these seem to be the first compounds discovered to have this intriguing property. We show that chiral Jahn-Teller distortion of quasi-planar boron clusters drives the formation of the helical molecular spin densities in these clusters and show that elongation/enhancement in helical molecular orbitals can be achieved by simply adding more building blocks via a linker. Aromaticity of these boron clusters is discussed. Chiral boron clusters may find potential applications in spintronics, such as molecular magnets.

Keywords: Jahn–Teller effect; boron clusters; helical molecular orbital; helical spin density.

Abstract

Grants and funding