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Abstract We reply to the comment by S. Pan and G. Frenking who challenged our interpretation of the Na−:→BH3dative bond in the recently synthesized NaBH3−cluster. Our conclusion remains the same as that in our original paper (https://doi.org/10.1002/anie.201907089andhttps://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.
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Realization of Lewis Basic Sodium Anion in the NaBH 3 − Cluster
Abstract We report a Na:−→B dative bond in the NaBH3−cluster, which was designed on the principle of minimum‐energy rupture, prepared by laser vaporization, and characterized by a synergy of anion photoelectron spectroscopy and electronic structure calculations. The global minimum of NaBH3−features a Na−B bond. Its preferred heterolytic dissociation conforms with the IUPAC definition of dative bond. The lone electron pair revealed on Na and the negative Laplacian of electron density at the bond critical point further confirm the dative nature of the Na−B bond. This study represents the first example of a Lewis adduct with an alkalide as the Lewis base.
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- PAR ID:
- 10117383
- Publisher / Repository:
- Wiley Blackwell (John Wiley & Sons)
- Date Published:
- Journal Name:
- Angewandte Chemie International Edition
- Volume:
- 58
- Issue:
- 39
- ISSN:
- 1433-7851
- Page Range / eLocation ID:
- p. 13789-13793
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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