Pattern of covalent and non‐covalent interactions within the pentaiodide anion in the structure of (3‐HOC 5 H 9 NH 2 )I 5
Pattern of covalent and non‐covalent interactions within the pentaiodide anion in the structure of (3‐HOC 5 H 9 NH 2 )I 5
复制标题
(3−HOC 5 H 9 NH 2 )I 5 结构中五碘化物阴离子内的共价和非共价相互作用模式
DOI：
10.1002/zaac.202200039
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发表时间：
2022
期刊：
影响因子：
--
通讯作者：
Shevelkov, Andrei V.
中科院分区：
文献类型：
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作者：
Shestimerova, Tatiana A.;Bykov, Andrey V.;Kuznetsov, Alexey N.;Grishko, Alexey Y.;Wei, Zheng;Dikarev, Evgeny V.;Shevelkov, Andrei V.
通过在浓HI水溶液中的简易反应合成3-羟基哌啶鎓五碘化物。它的晶体结构包括3-羟基哌啶阳离子和五碘阴离子，后者具有由I2和I3−结构单元组成的顺式链的几何结构。原子间距离分析、拉曼光谱数据和DFT计算结果（包括非共价相互作用分析）表明，标题化合物表现出复杂的共价和非共价相互作用模式。这些包括I5−阴离子中的I-I共价键和I-卤素键，以及（N）H-卤素键和（O）H-卤素键，以及阳离子和阴离子之间甚至更弱的（C）H-卤素键货车-范德瓦尔斯相互作用。
3‐Hydroxypiperidinium pentaiodide was synthesized by a facile reaction in concentrated aqueous HI. Its crystal structure comprises 3‐hydroxypiperidinium cations and pentaiodide anions, the latter having geometry ofcis‐shaped chains composed of I2and I3−building units. The analysis of interatomic distances, Raman spectroscopy data, and results of DFT calculations, including non‐covalent interaction analysis, showed that the title compound exhibits a complex pattern of covalent and non‐covalent interactions. Those include I−I covalent bonds and I⋅⋅⋅I halogen bonds within the I5−anion as well as (N)H⋅⋅⋅I and (O)H⋅⋅⋅I hydrogen bonds and even weaker (C)H⋅⋅⋅I van‐der‐Waals interactions between the cations and anions.