Crystal structures and charge distribution of partially-fluorinated β-diketonate copper(II) complexes based on Hirshfeld surface analysis and DFT calculations

Akiko Hori, Hiroyuki Kobayashi, Genta Sakamoto, Hidetaka Yuge

Research output: Contribution to journalArticlepeer-review

Abstract

Two partially-fluorinated coordination complexes, C30H20CuF2O4 (1) and C30H18CuF4O4 (2), were prepared and the corresponding crystals, 1 with a benzene solvate (1•C6H6) and 2, were obtained from a benzene-dichloromethane solution. The crystallographic studies and the Hirshfeld surface analysis of the crystals showed the metal⋯π interactions through an electrophilic property of the Cu ions and the remarkable CH⋯π interactions between the phenyl substitutions; the most important contributions for the crystal packing for 1 in 1•C6H6 are from the C⋯H/H⋯C (36.8%), H⋯H (34.0%), and F⋯H/H⋯F (10.4%) interactions but those for 2 are from the H⋯H (28.8%), F⋯H/H⋯F (22.9%), and C⋯H/H⋯C (19.2%). A density functional theory (DFT) calculation using the optimized structures from the crystal data clearly showed the proportion of the electron-withdrawing effects of the fluorine substitution and the corresponding effects on the central metal ions and the other aromatic rings.

Original languageEnglish
Article number114825
JournalPolyhedron
Volume192
DOIs
Publication statusPublished - 2020 Dec 1

Keywords

  • Copper
  • Crystal engineering
  • Electrostatic potential
  • Fluorinated ligands
  • Supramolecular association

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry
  • Materials Chemistry

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