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Na⋅⋅⋅B Bond in NaBH 3 − : Solving the Conundrum
Author(s) -
Radenković Slavko,
Shaik Sason S.,
Braïda Benoît
Publication year - 2021
Publication title -
angewandte chemie
Language(s) - English
Resource type - Journals
eISSN - 1521-3757
pISSN - 0044-8249
DOI - 10.1002/ange.202100616
Subject(s) - covalent bond , cluster (spacecraft) , chemical polarity , dipole , valence bond theory , bond , chemical bond , chemistry , sextuple bond , electron , bond order , crystallography , triple bond , atomic physics , single bond , chemical physics , quadruple bond , physics , bond length , double bond , crystal structure , quantum mechanics , atomic orbital , group (periodic table) , organic chemistry , computer science , finance , economics , programming language
Abstract Bonding in the recently synthesized NaBH 3 − cluster is investigated using the high level Valence Bond BOVB method. Contrary to earlier conclusions, the Na−B bond is found to be neither a genuine dative bond, nor a standard polar‐covalent bond at equilibrium. It is rather revealed as a split and polarized weakly coupled electron‐pair, which allows this cluster to be more effectively stabilized by a combination of (major) dipole‐dipole electrostatic interaction and (secondary) resonant one‐electron bonding mechanism. Our analysis of this unprecedented bonding situation extends to similar clusters, and the VB model unifies and articulates the previously published variegated views on this exotic “bond”.