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

抄録

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.

本文言語 English 114825 Polyhedron 192 https://doi.org/10.1016/j.poly.2020.114825 Published - 2020 12月 1

• 物理化学および理論化学
• 無機化学
• 材料化学

フィンガープリント

「Crystal structures and charge distribution of partially-fluorinated β-diketonate copper(II) complexes based on Hirshfeld surface analysis and DFT calculations」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。