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| Content Provider | Springer Nature Link |
|---|---|
| Author | TAVAKOL, HOSSEIN KHEDRI, NEDA |
| Copyright Year | 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 (ΔH $_{b}$) and ΔG $_{b}$) indicated that the best anions for PFF are OH $^{\bar {}}$ , F $^{\bar {}}$ , BH $_{\mathrm {4}}^{\bar {}}$ and OAc $^{\bar {}}$ . 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. Graphical Abstract The structures, bonding properties and the effect of counter ions on pentaflourophenyl xenonium diflouride salts were studied. In addition, NBO, QTAIM and population analyses were done to obtain the more insight about the structures. Finally, harmonic vibrations, NMR chemical shifts and NMR coupling constants were calculated. |
| Starting Page | 1675 |
| Ending Page | 1685 |
| Page Count | 11 |
| File Format | |
| ISSN | 09743626 |
| Journal | Journal of Chemical Sciences |
| Volume Number | 127 |
| Issue Number | 9 |
| e-ISSN | 09737103 |
| Language | English |
| Publisher | Springer India |
| Publisher Date | 2015-11-14 |
| Publisher Institution | Indian Academy of Sciences |
| Publisher Place | New Delhi |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Organoxenon DFT counter ion xenonium difluoride bonding. Chemistry/Food Science |
| Content Type | Text |
| Resource Type | Article |
| Subject | Chemistry |
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