Abstract:
Almost equal molecular sizes of diiodoacetylene (C2I2) and the [Br3]− anion result in isomorphic neutral cocrystal (DMFc–C2I2) and [DMFc]+Br3− salt. This isomorphic pair of neutral and ionic crystals provides a unique example for the analysis of different types of bonding resulting in isotypic solid-state structures. Their energy frameworks visualize the obvious difference between their energetic structures: the lattice of DMFc–C2I2 is built upon the chains stabilized by I···(η5-C5Me5) halogen bonds; at the same time, [DMFc]+Br3− consists of electrostatically assembled layers associated by Br···π(Cp*) XBs interactions.
Citation:
Yu. V. Torubaev, I. V. Skabitsky, G. A. Saratov, P. Yu. Barzilovich, “Halogen vs. ionic bonding: an unusual isomorphism between the neutral (C5Me5)2Fe/C2I2 cocrystal and ionic [(C5Me5)2Fe]Br3 crystal”, Mendeleev Commun., 31:1 (2021), 58–61
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