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Chiral Jahn-Teller Distortion in Quasi-Planar Boron Clusters
Version 1
: Received: 14 February 2024 / Approved: 14 February 2024 / Online: 14 February 2024 (11:26:08 CET)
A peer-reviewed article of this Preprint also exists.
Zhao, D.; Zhao, Y.; Xu, T.; He, X.; Hu, S.; Ayers, P.W.; Liu, S. Chiral Jahn–Teller Distortion in Quasi-Planar Boron Clusters. Molecules 2024, 29, 1624. Zhao, D.; Zhao, Y.; Xu, T.; He, X.; Hu, S.; Ayers, P.W.; Liu, S. Chiral Jahn–Teller Distortion in Quasi-Planar Boron Clusters. Molecules 2024, 29, 1624.
Abstract
Helical (frontier) molecular orbitals [Chem. Sci. 2013, 4, 4278] have been reported almost a decade ago. Yet, helical molecular spin densities [Mol. Phys. 2022, e2157774] have been observed by us only very recently. In this work, we have observed that some chiral boron clusters (B–16, B–20, B–24, and B–28) can simultaneously have helical molecular orbitals and helical spin densities. To our best knowledge, it is the first time we have discovered that inorganic boron clusters assume such an unprecedented property. We have unambiguously unraveled that it is chiral Jahn-Teller distortion of quasi-planar boron clusters that drives the formation of helical molecular spin densities. More interestingly, we have shown that elongation/enhancement of helical molecular orbitals can be achieved by simply adding more building blocks via a linker. Aromaticity properties of these boron clusters are also discussed. Implication of this work is straightforward that boron clusters may find potential applications in spintronics, such as molecular magnets.
Keywords
Jahn-Teller effect; Helical spin density; Helical molecular orbital; Boron clusters
Subject
Chemistry and Materials Science, Physical Chemistry
Copyright: This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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