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Crystal and molecular structure of [Ni{2-H2NC(=O)C5H4N}2(H2O)2][Ni{2,6-(O2C)2C5H3N}2]·4.67H2O; DFT studies on hydrogen bonding energies in the crystal.
Acta Crystallographica Section B ( IF 1.3 ) Pub Date : 2020-07-13 , DOI: 10.1107/s2052520620006472 Mohammad Chahkandi 1 , Abolfazl Keivanloo Shahrestanaki 1 , Masoud Mirzaei 2 , Muhammad Nawaz Tahir 3 , Joel T Mague 4
Acta Crystallographica Section B ( IF 1.3 ) Pub Date : 2020-07-13 , DOI: 10.1107/s2052520620006472 Mohammad Chahkandi 1 , Abolfazl Keivanloo Shahrestanaki 1 , Masoud Mirzaei 2 , Muhammad Nawaz Tahir 3 , Joel T Mague 4
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[Ni{2‐H2NC(=O)C5H4N}2(H2O)2][Ni{2,6‐(O2C)2C5H3N}2]·4.67H2O, a new complex salt containing a bis(2,6‐dicarboxypyridine)nickel(II) anion and a bis(2‐amidopyridine)diaquanickel(II) cation, was synthesized and characterized. The crystal is stabilized by an extensive network of hydrogen bonds. Alternate layers of anions and cations/water molecules parallel to (010) can be distinguished. Computational studies of the network packing of the title compound by high‐level DFT‐D/B3LYP calculations indicate stabilization of the networks with conventional and non‐conventional intermolecular O—H…O, N—H…O and C—H…O hydrogen bonds along with π‐stacking contacts. Due to the presence of water molecules and the importance of forming hydrogen bonds with the involvement of water clusters to the stability of the crystal packing, the importance and role of these water clusters, and the quantitative stability resulting from the formation of hydrogen bonds and possibly other noncovalent bonds such as π‐stacking are examined. The binding energies obtained by DFT‐D calculations for these contacts indicate that hydrogen bonds, especially O—H…O and N—H…O, control the construction of the crystalline packing. Additionally, the results of Bader's theory of AIM for these interactions agree reasonably well with the calculated energies.
中文翻译：
[Ni {2-H2NC（= O）C5H4N} 2（H2O）2] [Ni {2,6-（O2C）2C5H3N} 2]·4.67H2O的晶体和分子结构；DFT研究晶体中的氢键能。
[Ni {2-H 2 NC（= O）C 5 H 4 N} 2（H 2 O）2 ] [Ni {2,6-（O 2 C）2 C 5 H 3 N} 2 ]·4.67H 2O，合成并表征了一种新的复合盐，所述复合盐包含双（2,6-二羧基吡啶）镍（II）阴离子和双（2-氨基吡啶）双环镍（II）阳离子。晶体通过广泛的氢键网络稳定。可以区分平行于（010）的阴离子和阳离子/水分子的交替层。通过高级DFT-D / B3LYP计算对标题化合物网络堆积的计算研究表明，使用常规和非常规分子间O-H…O，N-H…O和C-H…O氢稳定网络键和π堆积接触。由于水分子的存在以及在水团簇参与晶体堆积稳定性时形成氢键的重要性，因此这些水团簇的重要性和作用，并研究了氢键和可能的其他非共价键（如π堆积）形成所产生的定量稳定性。通过DFT-D计算获得的这些接触的结合能表明，氢键，尤其是OH-O和NH-O，控制着晶体的堆积。此外，针对这些相互作用的Bader AIM理论的结果与计算出的能量相当吻合。
更新日期：2020-07-13
中文翻译：
[Ni {2-H2NC（= O）C5H4N} 2（H2O）2] [Ni {2,6-（O2C）2C5H3N} 2]·4.67H2O的晶体和分子结构；DFT研究晶体中的氢键能。
[Ni {2-H 2 NC（= O）C 5 H 4 N} 2（H 2 O）2 ] [Ni {2,6-（O 2 C）2 C 5 H 3 N} 2 ]·4.67H 2O，合成并表征了一种新的复合盐，所述复合盐包含双（2,6-二羧基吡啶）镍（II）阴离子和双（2-氨基吡啶）双环镍（II）阳离子。晶体通过广泛的氢键网络稳定。可以区分平行于（010）的阴离子和阳离子/水分子的交替层。通过高级DFT-D / B3LYP计算对标题化合物网络堆积的计算研究表明，使用常规和非常规分子间O-H…O，N-H…O和C-H…O氢稳定网络键和π堆积接触。由于水分子的存在以及在水团簇参与晶体堆积稳定性时形成氢键的重要性，因此这些水团簇的重要性和作用，并研究了氢键和可能的其他非共价键（如π堆积）形成所产生的定量稳定性。通过DFT-D计算获得的这些接触的结合能表明，氢键，尤其是OH-O和NH-O，控制着晶体的堆积。此外，针对这些相互作用的Bader AIM理论的结果与计算出的能量相当吻合。
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