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Reply to the Comment on “Realization of Lewis Basic Sodium Anion in the NaBH 3 − Cluster”
Author(s) -
Liu Gaoxiang,
Fedik Nikita,
MartinezMartinez Chalynette,
Ciborowski Sandra M.,
Zhang Xinxing,
Boldyrev Alexander I.,
Bowen Kit H.
Publication year - 2020
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.202005259
Subject(s) - natural bond orbital , interpretation (philosophy) , cluster (spacecraft) , atoms in molecules , coupled cluster , chemistry , realization (probability) , ion , computational chemistry , realm , density functional theory , theoretical physics , computer science , molecule , physics , mathematics , organic chemistry , political science , statistics , programming language , law
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.