This article is cited in 10 papers

Communications

Structure-defining interactions in the salt cocrystals of $\mathrm{[(Me_5C_5)_2Fe^+]I_3^{-} - XC_6H_4OH}$ $\mathrm{X=Cl, I}$: weak noncovalent vs. strong ionic bonding

Yu. V. Torubaev^a, I. V. Skabitsky^a, K. A. Lyssenko<sup>bc

a</sup> N.S. Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Moscow, Russian Federation
^b G.V. Plekhanov Russian University of Economics, Moscow, Russian Federation
^c Department of Chemistry, M.V. Lomonosov Moscow State University, Moscow, Russian Federation

Abstract: In the cocrystalline salts $\mathrm{[(Me_5C_5)_2Fe^+]I_3^{-}/(4\text{-}XC_6H_4OH)}$ $\mathrm{X= Cl, I}$, the directionality of $\mathrm{X \cdots I\text{-}I_2}$ halogen bonds is a significant packing factor notwithstanding their relatively low energies ($\mathrm{\sim~10~kcal~mol^{-1}}$), as compared to the fivefold stronger ionic bonding between $\mathrm{[(Me_5C_5)_2Fe^+]}$ and $\mathrm{[I_3]^{-}}$ ($\mathrm{\sim~50~kcal~mol^{-1}}$). This adds significant details to the structural landscape of $\mathrm{[(Me_5C_5)_2Fe^+]I_3}$ and offers an illustrative example of the stronger structure-defining effect of halogen bonding over the hydrogen one.

Keywords: halogen bonding, hydrogen bonding, ternary crystals, cocrystals, ferrocene, ferrocenyl, polyiodide, intermolecular interactions, supramolecular.

Language: English

DOI: 10.1016/j.mencom.2020.09.009

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