Co-crystal structure, Hirshfeld surface analysis and DFT studies of 3,4-ethylenedioxythiophene solvated bis[1,3-bis(pentafluorophenyl)propane-1,3-dionato]copper(II)

Yusuke Habuka, Emily Ami Takeuchi, Akiko Hori

Research output: Contribution to journalArticle

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-ethylenedioxythiophene (EDOT, C6H6O2S) as a guest molecule to give in a dichloromethane solution a unique co-crystal, Cu(L)2·3C6H6O2S. In the crystal, the oxygen of one guest molecule, 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, interact weakly with the pentafluorophenyl groups of the complex through arene-perfluoroarene interactions. 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%) interactions. The density functional theory (DFT) optimized structure at the ωB97X-D 6-31G level was compared with the experimentally determined molecular structure in the solid state.

Original languageEnglish
Pages (from-to)820-825
Number of pages6
JournalActa Crystallographica Section E: Crystallographic Communications
Volume76
DOIs
Publication statusPublished - 2020 Jun 1

Keywords

  • 3 4-ethylenedioxythiophene
  • Co-crystal
  • Crystal structure
  • EDOT
  • Hirshfeld surface analysis

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics

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