Unprecedented {d_z²-Cu^IIO₄}⋯π-hole interactions: the case of a cocrystal of a Cu(ii) bis-β-diketonate complex with 1,4-diiodotetrafluoro-benzene

Abstract

Cocrystallization of bis­[1-(4-pyridyl)butane-1,3-dionato]copper(II) (1) complex and 1,4-diiodoperfluorobenzene in the presence of pyridine yields to a 1:1 cocrystal where both the σ and π-holes of 1,4-diiodoperfluorobenzene play a role. The crystal...

Metal-Bound Sulfur and Selenium Sites as Halogen Bond Acceptors: The Supramolecular Association of Rhodium(I) Half-Lantern Complexes with 1,4-Diiodotetrafluorobenzene

“…The third assembly pattern is a 1D supramolecular assembly which includes peripherical nonmetallic centers (e.g., carbonyl groups, , Schiff bases, or pyridine rings − ), which are unbound to a metal ion (Figure c). Finally, in some cases, a combination of two assembly types is realized (Figure d) and, e.g., in a cocrystal of 1,4-FIB with [PtCl(bezofuryl-pyridine)(DMSO)], two different HaB-acceptor sites (namely, the Cl ligand and O atom of dimethyl sulfoxide (DMSO)) are involved in occurrence of the 1D supramolecular architecture .…”

Group-10 π-hole⋯dz2[MII] interactions: a theoretical study of model systems inspired by CSD structures

“…24 Apart from Pd and Pt complexes, the π-hole⋯d z 2[M], interaction has been recently demonstrated for Cu(II). 26 This unprecedented example is remarkable, since Cu(II) playing the role of the nucleophile was not demonstrated before. Specifically, cocrystallization of a bis[1-(4-pyridyl)butane-1,3-dionato]copper(II) complex and 1,4-diiodoperfluorobenzene in the presence of pyridine yields a 1 : 1 cocrystal exhibiting π-hole⋯CuO 4 stacking contacts.…”

“…Interaction energies (E, kcal mol −1 ), dispersion contribution (E disp . kcal mol −1 ), equilibrium distances (d, Å) from the metal to the ring for complexes[23][24][25][26][27][28][29][30][31][32][33][34] …”