Structure-Directing Weak Interactions with 1,4-Diiodotetrafluorobenzene Convert One-Dimensional Arrays of [M-II(acac)(2)] Species into Three-Dimensional Networks

The complexes [M-II(acac)(2)] (M = Cu 1, Pd 2, Pt 3; Hacac = acetylacetone) and 1,4-diiodotetrafluorobenzene (FIB) were cocrystallized in CHCl3-MeOH solutions to form adducts (1-3).FIB, whose structures were studied by X-ray diffraction. The association leads to unification of the three structures, thus demonstrating the potential of the isostructural Cu/Pd/Pt exchange for construction of supramolecular systems involving [M-II(acac)(2)] complexes. In the crystal structures of (1-3).FIB, the intermolecular bifurcated halogen bonding I center dot center dot center dot mu(2)-(O,O) and noncovalent interactions M center dot center dot center dot C were identified and then studied by density functional theory calculations and topological analysis of the electron density distribution within the framework of the QTAIM method at the M06/DZP-DKH level of theory. Apart from these unconventional interactions, two types of classic hydrogen bonding, viz. the C-H center dot center dot center dot I-C and C-H center dot center dot center dot F-C contacts between Me groups and halogen atoms of FIB, were detected. Collectively all these noncovalent structure-directing interactions provide conversion of one-dimensional arrays of the [M-II(acac)(2)] species into three-dimensional networks.