Pattern of covalent and non‐covalent interactions within the pentaiodide anion in the structure of (3‐HOC 5 H 9 NH 2 )I 5

• Published in: Zeitschrift für anorganische und allgemeine Chemie (1950) Vol. 648; no. 15
• Main Authors: Shestimerova, Tatiana A., Bykov, Andrey V., Kuznetsov, Alexey N., Grishko, Alexey Y., Wei, Zheng, Dikarev, Evgeny V., Shevelkov, Andrei V.
• Format: Journal Article
• Language: English
• Published: 12-08-2022
• ISSN: 0044-2313; 1521-3749
• DOI: 10.1002/zaac.202200039

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 of
cis
‐shaped chains composed of I
2
and I
3
−
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 I
5
−
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.