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

© 2021 Wiley-VCH GmbH..

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.

Medienart:

E-Artikel

Erscheinungsjahr:

2021

Erschienen:

2021

Enthalten in:

Zur Gesamtaufnahme - volume:60

Enthalten in:

Angewandte Chemie (International ed. in English) - 60(2021), 23 vom: 01. Juni, Seite 12747-12753

Sprache:

Englisch

Beteiligte Personen:

Pino-Rios, Ricardo [VerfasserIn]
Inostroza, Diego [VerfasserIn]
Tiznado, William [VerfasserIn]

Links:

Volltext

Themen:

Ab-initio computations
Chemical bonding analysis
Cluster
Correlated electron localization function
Journal Article
One-electron bond

Anmerkungen:

Date Revised 27.05.2021

published: Print-Electronic

Citation Status PubMed-not-MEDLINE

doi:

10.1002/anie.202101403

funding:

Förderinstitution / Projekttitel:

PPN (Katalog-ID):

NLM324310463