Noble gas supported boron-pentagonal clusters B5Ngn3+: exploring the structures and bonding

Original Paper
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Abstract

A novel type of trivalent BNg five-membered cational species B5Ngn3+(Ng = He~Rn, n = 1~5) has been found and investigated theoretically using the B3LYP and MP2 methods with the def2-QZVPPD and def2-TZVPPD basis sets. The geometry, harmonic vibrational frequencies, bond energies, charge distribution, bond nature, aromaticity, and energy decomposition analysis of these structures were reported. The calculated B−Ng bond energy is quite large (the averaged bond energy is in the range of 209.2~585.76 kJ mol-1) for heavy rare gases and increases with the Ng atomic number. The analyses of the molecular wavefunction show that in the BNg compounds of heavy Ng atoms Ar~Rn, the B−Ng bonds are of typical covalent character. Nuclear independent chemical shifts display that both B53+ and B5Ngn3+(n=1~5) have obvious aromaticity. Energy decomposition analysis shows that these BNg compounds are mainly stabilized by the σ-donation from the Ng valence p orbital to the B53+ LUMO. These findings offer valuable clues toward the design and synthesis of new stable Ng-containing compounds.

Keywords

Five-membered boron ring Noble gas B−Ng bond Aromaticity 

Notes

Compliance with ethical standards

Conflict of interest

The authors declare that this paper has no competing financial interests.

Supplementary material

894_2018_3605_MOESM1_ESM.doc (3.2 mb)
ESM 1 (DOC 3321 kb)

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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2018

Authors and Affiliations

  1. 1.School of Chemistry and Chemical EngineeringSouthwest UniversityChongqingPeople’s Republic of China

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