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

Authors

Gaoxiang Liu, Johns Hopkins University
Nikita Fedik, Utah State UniversityFollow
Chalynette Martinez-Martinez, Johns Hopkins University
Sandra M. Ciborowski, Johns Hopkins University
Xingxing Zhang, Nankai University, ChinaFollow
Alexander I. Boldyrev, Utah State UniversityFollow
Kit H. Bowen Jr., Johns Hopkins UniversityFollow

Document Type

Article

Journal/Book Title

Angewandte Chemie

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

132

Issue

23

First Page

8840

Last Page

8844

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.

Recommended Citation

Liu, Gaoxiang, Fedik, Nikita, Martinez‐Martinez, Chalynette, Ciborowski, Sandra M., Zhang, Xinxing, Boldyrev, Alexander I., & Bowen, Kit H. (2020). Reply to the Comment on “Realization of Lewis Basic Sodium Anion in the NaBH 3 − Cluster.” Angewandte Chemie, 132(23). doi:10.1002/ange.202005259