Title

Reply to the Comment on “Realization of Lewis Basic Sodium Anion in the NaBH3− Cluster”

Document Type

Article

Journal/Book Title

Angewandte Chemie International Edition

Publication Date

4-30-2020

Publisher

Wiley‐VCH Verlag GmbH & Co. KGaA

Award Number

NSF, Division of Chemistry (CHE) 1664379

Funder

NSF, Division of Chemistry (CHE)

Volume

59

Issue

23

First Page

8760

Last Page

8764

Abstract

We reply to the comment by S. Pan and G. Frenking who challenged our interpretation of the Na:→BH3 dative bond in the recently synthesized NaBH3 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.

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