HOSSEIN TAVAKOL∗ and NEDA KHEDRI
Department of Chemistry, Isfahan University of Technology, Isfahan, 84156-83111, Iran
e-mail: H_tavakol@cc.iut.ac.ir; hosein_ta@yahoo.com
MS received 4 September 2014; revised 26 June 2015; accepted 2 July 2015
Abstract. The structures and properties of pentaflourophenyl xenonium diflouride cation (PFF) have been
studied in their salts with 12 different counter ions using DFT calculations. The results demonstrated the huge
effect of counter ion on all properties. The hybridization values, obtained from the NBO calculations, showed
that xenon mostly used pure p orbital in their bonds, especially in Xe-F bond. Calculated binding energies
(Hb) and Gb) indicated that the best anions for PFF are OH¯, F¯, BH¯
4 and OAc¯. Moreover, the variations of
HOMO and LUMO energies and the reactivity parameters have been investigated for all structures. The results
of QTAIM calculations confirmed the covalent nature of Xe-C bond and the electrostatic nature of other xenon
bonds. Finally, IR frequencies, NMR chemical shifts and NMR coupling constants were calculated to examine
the effect of counter ion on the spectral properties of studied structures.
Keywords. Organoxenon; DFT; counter ion; xenonium difluoride; bonding.