Neither too Classic nor too Exotic: One-Electron Na⋅B Bond in NaBH3 Cluster

Ricardo Pino-Rios, Diego Inostroza, William Tiznado

Research output: Contribution to journalArticlepeer-review

13 Citations (Scopus)


It is here reported that the NaBH3 cluster exhibits a Na⋅B one-electron bond, a well-established type of electron-deficient bonding in the literature. The topological analysis of the electron localization function, at the correlated level, reveals that Na, when approaching the bonding distance, fairly distributes its valence electron pair between two lobes. One of these electrons is used to bond with BH3, which participates through its boron empty p-orbital. Furthermore, the bonding situation of LiBH3, KBH3, MgBH3, and CaBH3 global minima structures are similar to that of NaBH3, extending the family of these new one-electron bond systems with biradicaloid character.

Original languageEnglish
Pages (from-to)12747-12753
Number of pages7
JournalAngewandte Chemie - International Edition
Issue number23
Publication statusPublished - 1 Jun 2021


  • ab-initio computations
  • chemical bonding analysis
  • cluster
  • correlated electron localization function
  • one-electron bond

ASJC Scopus subject areas

  • Catalysis
  • General Chemistry


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