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Theoretical insights on the encapsulated hydronium ion mediated supramolecular assembly of nickel(II) Schiff base complexes: strong hydrogen bonding interaction due to charge transfer from the lone pair of oxygen to the antibonding orbital of the O–H bond
CrystEngComm ( IF 2.6 ) Pub Date : 2021-08-12 , DOI: 10.1039/d1ce00855b Sourav Roy 1, 2 , Dipankar Sutradhar 2 , Michael G. B. Drew 3 , Shouvik Chattopadhyay 1
CrystEngComm ( IF 2.6 ) Pub Date : 2021-08-12 , DOI: 10.1039/d1ce00855b Sourav Roy 1, 2 , Dipankar Sutradhar 2 , Michael G. B. Drew 3 , Shouvik Chattopadhyay 1
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To understand the packing in a particular crystal, we need to investigate supramolecular interactions. Here, we report a hydronium ion encapsulated within a dimeric assembly of two different nickel(II) Schiff base complexes (NiL). The structure has been confirmed by single crystal X-ray diffraction analysis. In the structure, the two NiL complexes are placed in such a way that the outer 
cores form a cavity in which the hydronium ion resides. The crystal packing is mainly directed by strong hydrogen bonding interactions observed between the hydronium ion and NiL complexes but, in addition, weak interactions such as π⋯π and C–H⋯π are also observed. The overall crystal packing and the strong hydrogen bonds due to the encapsulated H3O+ ion are evaluated using DFT calculations. The reason for the strength of these hydrogen bond interactions can be accounted for by charge transfer from the lone pair of oxygen atoms in the two nickel(II) Schiff base complexes to the antibonding orbital of the O–H (of H3O+) bond.
中文翻译：
关于封装的水合氢离子介导的镍 (II) 席夫碱配合物的超分子组装的理论见解：由于电荷从孤对氧转移到 O-H 键的反键轨道而产生的强氢键相互作用
要了解特定晶体中的堆积，我们需要研究超分子相互作用。在这里，我们报告了封装在两种不同的镍 ( II ) 席夫碱配合物 (NiL)的二聚体组件中的水合氢离子。其结构已通过单晶 X 射线衍射分析得到证实。在该结构中，两个 NiL 复合物的放置方式使得外核形成一个空腔，水合氢离子驻留在其中。晶体堆积主要是由水合氢离子和 NiL 配合物之间观察到的强氢键相互作用决定的，但此外，还观察到弱相互作用，如 π⋯π 和 C-H⋯π。由于封装的 H 3 O +的整体晶体堆积和强氢键离子使用 DFT 计算进行评估。这些氢键相互作用强度的原因可以通过电荷从两个镍 ( II ) 席夫碱络合物中的孤对氧原子转移到O-H (H 3 O + )的反键轨道来解释键。
更新日期：2021-09-08
cores form a cavity in which the hydronium ion resides. The crystal packing is mainly directed by strong hydrogen bonding interactions observed between the hydronium ion and NiL complexes but, in addition, weak interactions such as π⋯π and C–H⋯π are also observed. The overall crystal packing and the strong hydrogen bonds due to the encapsulated H3O+ ion are evaluated using DFT calculations. The reason for the strength of these hydrogen bond interactions can be accounted for by charge transfer from the lone pair of oxygen atoms in the two nickel(II) Schiff base complexes to the antibonding orbital of the O–H (of H3O+) bond.
中文翻译：
关于封装的水合氢离子介导的镍 (II) 席夫碱配合物的超分子组装的理论见解：由于电荷从孤对氧转移到 O-H 键的反键轨道而产生的强氢键相互作用
要了解特定晶体中的堆积，我们需要研究超分子相互作用。在这里，我们报告了封装在两种不同的镍 ( II ) 席夫碱配合物 (NiL)的二聚体组件中的水合氢离子。其结构已通过单晶 X 射线衍射分析得到证实。在该结构中，两个 NiL 复合物的放置方式使得外
核形成一个空腔，水合氢离子驻留在其中。晶体堆积主要是由水合氢离子和 NiL 配合物之间观察到的强氢键相互作用决定的，但此外，还观察到弱相互作用，如 π⋯π 和 C-H⋯π。由于封装的 H 3 O +的整体晶体堆积和强氢键离子使用 DFT 计算进行评估。这些氢键相互作用强度的原因可以通过电荷从两个镍 ( II ) 席夫碱络合物中的孤对氧原子转移到O-H (H 3 O + )的反键轨道来解释键。
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