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Neither too Classic nor too Exotic: One‐Electron Na⋅B Bond in NaBH 3 − Cluster
Author(s) -
PinoRios Ricardo,
Inostroza Diego,
Tiznado William
Publication year - 2021
Publication title -
angewandte chemie
Language(s) - English
Resource type - Journals
eISSN - 1521-3757
pISSN - 0044-8249
DOI - 10.1002/ange.202101403
Subject(s) - electron localization function , electron , cluster (spacecraft) , chemistry , electron deficiency , crystallography , electron pair , valence electron , chemical bond , boron , valence (chemistry) , maxima and minima , electron counting , atomic physics , physics , quantum mechanics , organic chemistry , computer science , programming language , mathematical analysis , mathematics
Abstract It is here reported that the NaBH 3 − 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 BH 3 , which participates through its boron empty p ‐orbital. Furthermore, the bonding situation of LiBH 3 − , KBH 3 − , MgBH 3 , and CaBH 3 global minima structures are similar to that of NaBH 3 − , extending the family of these new one‐electron bond systems with biradicaloid character.