hexafluorophosphate

The crystal and molecular structure of the N,N '-bis(2-methoxyethyl)-4,5-bis(2,4,6- trimethylphenyl)- imidazolinium hexafluorophosphate, which is the first example of 1,3- and 4,5- disubstituted imidazolinium salts, have been determined and characterized by X-ray single crystal diffraction technique, H-1, C-13, P-31 and F-19 NMR spectroscopy. The compound, C27H39N2O2+ center dot PF6-, crystallizes in the orthorhombic space group Pba2 with a = 15.8139(4) angstrom, b = 22.9346(7) angstrom, c = 8.069(3) angstrom. Two charge-assisted C-H center dot center dot center dot F type crystal packing interactions between the imidazolinium C - H bonds and the F atoms of hexafluorophosphate counteranions build up zigzag chains along a-axis of the unit cell and indicate that the C - H bonds of the imidazolinium ring are also polarized. In addition, the title salt was modeled by DFT calculations in order to verify charge transfer mechanism observed in its imidazolinium ring