Na⋅⋅⋅B Bond in NaBH3: Solving the Conundrum

Slavko Radenković*, Sason S. Shaik, Benoît Braïda*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

11 Scopus citations

Abstract

Bonding in the recently synthesized NaBH3 cluster is investigated using the high level Valence Bond BOVB method. Contrary to earlier conclusions, the Na−B bond is found to be neither a genuine dative bond, nor a standard polar-covalent bond at equilibrium. It is rather revealed as a split and polarized weakly coupled electron-pair, which allows this cluster to be more effectively stabilized by a combination of (major) dipole-dipole electrostatic interaction and (secondary) resonant one-electron bonding mechanism. Our analysis of this unprecedented bonding situation extends to similar clusters, and the VB model unifies and articulates the previously published variegated views on this exotic “bond”.

Original languageEnglish
Pages (from-to)12723-12726
Number of pages4
JournalAngewandte Chemie - International Edition
Volume60
Issue number23
DOIs
StatePublished - 1 Jun 2021

Bibliographical note

Publisher Copyright:
© 2021 Wiley-VCH GmbH

Keywords

  • charge-shift bonds
  • chemical bonding
  • odd bonds
  • one-electron bond
  • valence bond theory

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