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 |
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Erscheinungsjahr: |
2021 |
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Erschienen: |
2021 |
Enthalten in: |
Zur Gesamtaufnahme - volume:60 |
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Enthalten in: |
Angewandte Chemie (International ed. in English) - 60(2021), 23 vom: 01. Juni, Seite 12747-12753 |
Sprache: |
Englisch |
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Beteiligte Personen: |
Pino-Rios, Ricardo [VerfasserIn] |
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Links: |
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Themen: |
Ab-initio computations |
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Anmerkungen: |
Date Revised 27.05.2021 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
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doi: |
10.1002/anie.202101403 |
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funding: |
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PPN (Katalog-ID): |
NLM324310463 |
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520 | |a 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 | ||
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