Reply to the Comment on “Realization of Lewis Basic Sodium Anion in the NaBH<sub>3</sub><sup>−</sup> Cluster”
Gaoxiang Liu, Nikita Fedik, Chalynette Martinez‐Martinez, Sandra M. Ciborowski, Xinxing Zhang, Alexander I. Boldyrev, Kit H. Bowen
Abstract
Abstract We reply to the comment by S. Pan and G. Frenking who challenged our interpretation of the Na − :→BH 3 dative bond in the recently synthesized NaBH 3 − cluster. Our conclusion remains the same as that in our original paper ( https://doi.org/10.1002/anie.201907089 and https://doi.org/10.1002/ange.201907089 ). This conclusion is additionally supported by the energetic pathways and NBO charges calculated at UCCSD and CASMP2(4,4) levels of theory. We also discussed the suitability of the Laplacian of electron density (QTAIM) and Adaptive Natural Density Partitioning (AdNDP) method for bond type assignment. It seems that AdNDP yields more sensible results. This discussion reveals that the complex realm of bonding is full of semantic inconsistencies, and we invite experimentalists and theoreticians to elaborate this topic and find solutions incorporating different views on the dative bond.