Email this article Crystal structure and theoretical calculations of 1-(4-trifluoromethyl-2,3,5,6-tetrafluorophenyl)-3-benzylimidazolium bromide
- Authors: Saunders G.C.1, Thomas H.P.1
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Affiliations:
- School of Science
- Issue: Vol 58, No 1 (2017)
- Pages: 211-215
- Section: Brief Communications
- URL: https://journal-vniispk.ru/0022-4766/article/view/161133
- DOI: https://doi.org/10.1134/S0022476617010310
- ID: 161133
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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/cm3. 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.
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About the authors
G. C. Saunders
School of Science
Author for correspondence.
Email: g.saunders@waikato.ac.nz
New Zealand, Hamilton
H. P. Thomas
School of Science
Email: g.saunders@waikato.ac.nz
New Zealand, Hamilton
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