Radenković Slavko, Shaik Sason S, Braïda Benoît
University of Kragujevac, Faculty of Science, 34000, Kragujevac, Serbia.
Institute of Chemistry, The Hebrew University of Jerusalem, 9190401, Jerusalem, Israel.
Angew Chem Int Ed Engl. 2021 Jun 1;60(23):12723-12726. doi: 10.1002/anie.202100616. Epub 2021 May 3.
Bonding in the recently synthesized NaBH 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".
使用高水平价键BOVB方法研究了最近合成的NaBH簇中的成键情况。与早期结论相反，发现Na-B键在平衡时既不是真正的配位键，也不是标准的极性共价键。相反，它表现为一种分裂且极化的弱耦合电子对，这使得该簇通过（主要的）偶极 - 偶极静电相互作用和（次要的）共振单电子成键机制的组合能够更有效地稳定。我们对这种前所未有的成键情况的分析扩展到了类似的簇，并且价键模型统一并阐明了先前发表的关于这种奇特“键”的各种观点。
