Na⋅⋅⋅B Bond in NaBH <sub>3</sub> <sup>−</sup> : Solving the Conundrum

نویسندگان

چکیده

Bonding in the recently synthesized NaBH3− cluster is investigated using high level Valence Bond BOVB method. Contrary to earlier conclusions, Na−B bond found be neither a genuine dative bond, nor standard polar-covalent at equilibrium. It rather revealed as split and polarized weakly coupled electron-pair, which allows this more effectively stabilized by combination of (major) dipole-dipole electrostatic interaction (secondary) resonant one-electron bonding mechanism. Our analysis unprecedented situation extends similar clusters, VB model unifies articulates previously published variegated views on exotic “bond”.

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ژورنال

عنوان ژورنال: Angewandte Chemie

سال: 2021

ISSN: ['1521-3773', '1433-7851', '0570-0833']

DOI: https://doi.org/10.1002/anie.202100616