| Publication Type |
Journal Article |
| Title |
A new krypton complex - experimental and computational investigation of the krypton sulphur pentafluoride cation, [KrSF5](+), in the gas phase |
| Authors |
Sandrina Oliveira Nuno A. G. Bandeira João P. Leal Leonor Maria José M. Carretas Bernardo Monteiro Joaquim Marçalo |
| Groups |
IOARC |
| Journal |
PHYSICAL CHEMISTRY CHEMICAL PHYSICS |
| Year |
2022 |
| Month |
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|
| Volume |
24 |
| Number |
23 |
| Pages |
14631-14639 |
| Abstract |
The gas-phase reactions of noble gas (Ng) cations, namely Kr+ and Xe+, with SF6 were investigated experimentally by Fourier transform ion cyclotron resonance mass spectrometry and computationally using RI-MP2 and BCCD(T) methods. The study revealed a new interaction between Kr+ and neutral SF6 that gave rise to a new cationic, weakly bound complex of Kr, [KrSF5](+), although the major reaction channel was dissociative electron transfer to yield SF5+ and \Kr, F\. Experimental studies examined the formation and stability of the new species and computational studies addressed the energetics of the reaction and indicated that [KrSF5](+) is stable by ca. 1 kcal mol(-1). The same computational approach was used to examine the reaction of Xe+ with SF6 and showed it to be thermodynamically unfavourable by ca. 35 kcal mol(-1), confirming the non-observation of reaction in the mass spectrometry experiments. An analysis of the bonding in [KrSF5](+) clearly showed that it is a non-covalently bound species, while in its presumed precursor [KrSF6](+) a partially covalent Kr-F bond is present. |
| DOI |
http://dx.doi.org/10.1039/d1cp05814b |
| ISBN |
|
| Publisher |
ROYAL SOC CHEMISTRY |
| Book Title |
|
| ISSN |
1463-9076 |
| EISSN |
1463-9084 |
| Conference Name |
|
| Bibtex ID |
WOS:000807027400001 |
| Observations |
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