CRYSTAL STRUCTURE AND THEORETICAL CALCULATIONS OF 1-(4-TRIFLUOROMETHYL-2,3,5,6-TETRAFLUOROPHENYL)-3-BENZYLIMIDAZOLIUM BROMIDE
G. C. Saunders, H. P. Thomas
University of Waikato, Hamilton, New Zealand
Keywords: imidazolium, anion-ПЂinteraction, X-ray structure
Abstract
The salt 1-(4-trifluoromethyl-2,3,5,6-tetrafluorophenyl)-3-benzylimidazolium bromide [(CF3C6F4)NC3H3N(CH2Ph)]+×Br- is crystallized from methanol in the space group P-421c of the tetragonal crystal system with unit cell parameters a = b = 21.6531(3) Å, c = 8.1968(2) Å, V = 3843.13(13) Å3, Z = 8, dcalc = 1.5732 g/cm-3. The structure possesses square channels with a width of ca. 5.2 Å, which accounts for 14 % of the volume, and contains one methanol molecule per ion pair. The cation interacts with three bromide ions through an anion - π interaction and two C-H⋯Br- interactions. These interactions are investigated by DFT calculations.
|
