DFT Study of the effects of counter ions on bonding, molecular and spectral properties of pentaflourophenyl xenonium diflouride cation

Journal of Chemical Sciences

Hossein Tavakol1¹  Neda Khedri¹ 

[1] Department of Chemistry, Isfahan University of Technology, Isfahan, 84156-83111, Iran$$

关键词: Organoxenon;    DFT;    counter ion;    xenonium difluoride;    bonding.;   

DOI  :  

来源: Indian Academy of Sciences

【 摘 要 】

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 (𝛥Hb) and (𝛥Gb) 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.

【 授权许可】

Unknown