2023
DOI: 10.1021/acs.cgd.3c00412
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Combined σ- and π-Hole Donor Properties of Perfluorinated Iodo(or bromo)benzenes: Halogen Bonding and π-Hole Interactions in Cocrystals Including Cu4I4 Clusters

Abstract: Cocrystallization of CuI with NCNMe2 in the presence of 1,4-diiodotetrafluorobenzene (1,4-FIB) and 1,4-dibromotetrafluorobenzene (1,4-FBrB) in MeCN gave cocrystals [Cu4I4(NCNMe2)4]·1,4-FIB, [Cu4I4(NCNMe2)2(NCMe)2]·1,4-FIB, and [Cu4I4(NCNMe2)4]·1,4-FBrB, whose solid-state structures were studied by X-ray diffraction. In these three cases, the perfluorinated haloarenes function as combined σ- and π-hole donors, and their crystal structures exhibit intermolecular contacts, including halogen bonding (HaB) and π-ho… Show more

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Cited by 8 publications
(5 citation statements)
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“…Particularly when dealing with noncovalent interactions, it has been found useful to consider how the molecular electrostatic potentials (MEPs) of the two constituent monomers might best align with one another. 26–33 The MEPs of the three charge states of SnCl 2 are illustrated in Fig. 7.…”
Section: Resultsmentioning
confidence: 99%
“…Particularly when dealing with noncovalent interactions, it has been found useful to consider how the molecular electrostatic potentials (MEPs) of the two constituent monomers might best align with one another. 26–33 The MEPs of the three charge states of SnCl 2 are illustrated in Fig. 7.…”
Section: Resultsmentioning
confidence: 99%
“…The second pattern type (most common) is the association of a HaB donor with metal-bound atoms (Figure b). In general, it involves linkages between halogen atoms of a HaB donor and halide anions , (I/Br···X; X = Cl, Br, I) or oxygen atoms in, e.g., ReO 4 – , acetate, or β-diketonate ligands (I···O or I/Br···(O,O)).…”
Section: Resultsmentioning
confidence: 99%
“…A typical example of some of these ideas is provided by a very recent study of a crystal containing perfluorinated iodo and bromobenzenes 46 and their interactions with Cu 4 I 4 clusters which are held together by CH⋯F and CH⋯Br HBs, I⋯Br XBs, and I⋯π contacts, amongst others. AIM analysis of segments of the clusters provided bond critical point parameters that were then related by an empirical relationship to estimate energies of each individual contact.…”
Section: General Theoretical Frameworkmentioning
confidence: 99%