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Modular bonding picture for aromatic borometallic molecular wheels

  • Fu Kit SheongEmail author
  • Jing-Xuan Zhang
  • Zhenyang LinEmail author
Regular Article
  • 79 Downloads
Part of the following topical collections:
  1. Chemical Concepts from Theory and Computation

Abstract

Borometallic molecular wheel is a special class of clusters with a planar ring of boron atoms surrounding a transition metal center, and its distinctive geometry and atypical electronic structure make this class of clusters an interesting target for theoretical analysis. Previous adaptive natural density partitioning analyses have provided a bonding picture for them. In this work, we take a slightly different perspective on their bonding, by considering such clusters as coordination complexes. We find that these clusters can be understood through a simple modular bonding picture, which could be applied to a number of related complexes/clusters.

Keywords

Aromaticity Bonding model Borometallic molecular wheels Boron clusters Principal interacting orbital analysis 

Notes

Acknowledgements

This work was supported by the Research Grants Council of Hong Kong (HKUST 16305119 and 16304017).

Supplementary material

214_2019_2536_MOESM1_ESM.docx (1.3 mb)
Supplementary material 1 (DOCX 1295 kb)

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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2019

Authors and Affiliations

  1. 1.Department of ChemistryThe Hong Kong University of Science and TechnologyHong KongChina
  2. 2.Institute for Advanced StudyThe Hong Kong University of Science and TechnologyHong KongChina

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