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Na⋅⋅⋅B Bond in NaBH3 - : Solving the Conundrum
Slavko Radenković1, Sason S Shaik2, Benoît Braïda3
1University of Kragujevac, Faculty of Science, 34000, Kragujevac, Serbia.
Abstract:
Bonding in the recently synthesized NaBH3 - 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".
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