Abstract
The title complex, Cu(L)2 or [Cu(C15HF10O2)2], comprised of one copper ion and two fully fluorinated ligands (L -), was crystallized with 3,4-ethyl-ene-dioxy-thio-phene (EDOT, C6H6O2S) as a guest mol-ecule to give in a di-chloro-methane solution a unique co-crystal, Cu(L)2·3C6H6O2S. In the crystal, the oxygen of one guest mol-ecule, EDOT-1, is coordinated to the metal to give an alternate linear arrangement, and the π-planes of the others, EDOT-2 and EDOT-3, inter-act weakly with the penta-fluoro-phenyl groups of the complex through arene-perfluoro-arene inter-actions. Head-to-tail columnar and head-to-head dimeric arrangements are observed for EDOT-2 and EDOT-3, respectively, in the crystal. The Hirshfeld surface analysis indicated that the most important contributions for the crystal packing are from the F⋯F (20.4%), F⋯H/H⋯F (24.5%) and F⋯C/C⋯F (9.6%) inter-actions. The density functional theory (DFT) optimized structure at the ωB97X-D 6-31G* level was compared with the experimentally determined mol-ecular structure in the solid state.
Highlights
Chemical context3,4-Ethylenedioxythiophene, EDOT, is a familiar reagent for polythiophene or oligothiophene organic-active materials such as organic conductive macromolecules and optoelectronic materials
The title complex, Cu(L)2 or [Cu(C15HF10O2)2], comprised of one copper ion and two fully fluorinated ligands (LÀ), was crystallized with 3,4-ethylenedioxythiophene (EDOT, C6H6O2S) as a guest molecule to give in a dichloromethane solution a unique co-crystal, Cu(L)2Á3C6H6O2S
We examined the encapsulation of 3,4-ethylenedioxythiophene for the title complex, Cu(L)2, indicating a new guest-encapsulated crystal, Cu(L)2Á3EDOT (I), as shown in the Scheme
Summary
3,4-Ethylenedioxythiophene, EDOT, is a familiar reagent for polythiophene or oligothiophene organic-active materials such as organic conductive macromolecules and optoelectronic materials. The affinity as a guest molecule and the corresponding intermolecular interactions in co-crystals of EDOT are crucial issues for chemists in order to understand the molecular recognition and supramolecular association events (Storsberg et al, 2000). The driving forces of the molecular recognition estimated a metalÁ Á Á interaction (Hunter, 1994; Ma & Dougherty, 1997) induced by improvement of the cationic properties of the central metal as a result of the fluorinewithdrawing nature and arene–perfluoroarene interaction (Williams, 1993, 2017; Hori, 2012) induced by the exact opposite quadrupole moment between the pentafluorophenyl ring of the complex and the aromatic ring of the guest molecule. The electrostatic potential of the metal ions is discussed
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