Liu Gaoxiang, Fedik Nikita, Martinez-Martinez Chalynette, Ciborowski Sandra M, Zhang Xinxing, Boldyrev Alexander I, Bowen Kit H
Department of Chemistry, Johns Hopkins University, Baltimore, Maryland, 21218, USA.
Department of Chemistry and Biochemistry, Utah State University, Logan, Utah, 84322, USA.
Angew Chem Int Ed Engl. 2020 Jun 2;59(23):8760-8764. doi: 10.1002/anie.202005259. Epub 2020 Apr 30.
We reply to the comment by S. Pan and G. Frenking who challenged our interpretation of the Na :→BH dative bond in the recently synthesized NaBH 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.
我们回复了S. Pan和G. Frenking的评论，他们对我们最近合成的NaBH簇中Na→BH配位键的解释提出了质疑。我们的结论与我们原始论文（https://doi.org/10.1002/anie.201907089和https://doi.org/10.1002/ange.201907089）中的结论一致。该结论还得到了在UCCSD和CASMP2(4,4)理论水平上计算的能量路径和自然键轨道（NBO）电荷的支持。我们还讨论了电子密度拉普拉斯（QTAIM）和自适应自然密度划分（AdNDP）方法用于键型归属的适用性。似乎AdNDP产生了更合理的结果。这一讨论表明，复杂的键合领域充满了语义上的不一致，我们邀请实验学家和理论家详细阐述这个话题，并找到融合对配位键不同观点的解决方案。
