TY - JOUR
T1 - Neither too Classic nor too Exotic
T2 - One-Electron Na⋅B Bond in NaBH3− Cluster
AU - Pino-Rios, Ricardo
AU - Inostroza, Diego
AU - Tiznado, William
N1 - Publisher Copyright:
© 2021 Wiley-VCH GmbH
PY - 2021/6/1
Y1 - 2021/6/1
N2 - 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.
AB - 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.
KW - ab-initio computations
KW - chemical bonding analysis
KW - cluster
KW - correlated electron localization function
KW - one-electron bond
UR - http://www.scopus.com/inward/record.url?scp=85105163229&partnerID=8YFLogxK
U2 - 10.1002/anie.202101403
DO - 10.1002/anie.202101403
M3 - Article
C2 - 33876517
AN - SCOPUS:85105163229
SN - 1433-7851
VL - 60
SP - 12747
EP - 12753
JO - Angewandte Chemie - International Edition
JF - Angewandte Chemie - International Edition
IS - 23
ER -