Reaction of [Xe-F]+ with HI
In: Heteroatom Chemistry, Jg. 8 (1997), S. 473-478
Online
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Zugriff:
The reaction behavior of [XeF][AsF6] in solution toward hydrogen iodide, HI, was investigated, and Xe, HF, and [I4][AsF6]2 were identified as the final reaction products. The reaction enthalpy of the gas-phase reaction ([XeF]+ + HI [XeI]+ (1Σ) + HF) was calculated at the optimized MP4(SDQ) geometries at the QCISD(TQ) level to be: ΔH0298 [QCISD(TQ)/LANL2DZ//MP4(SDQ)/LANL2DZ] = −63.3 kcal mol−1. The [XeI]+ cation is bound only in the 1Σ singlet state, and the triplet state (3Π) was shown to be essentially unbound at all levels of theory applied and very close in energy to the singlet state at equilibrium structure. According to the ab initio calculations, [XeI]+ can react with HI in a thermodynamically and spin-symmetry allowed reaction to yield the [XeI]+ (1Σ) cation that may, after interconversion into the unbound triplet state, immediately dissociate into xenon (1S) and I+ (3P). © 1997 John Wiley & Sons, Inc. Heteroatom Chem 8:473–478, 1997
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Reaction of [Xe-F]+ with HI
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Autor/in / Beteiligte Person: | Klaptke, Thomas M. |
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Zeitschrift: | Heteroatom Chemistry, Jg. 8 (1997), S. 473-478 |
Veröffentlichung: | Wiley, 1997 |
Medientyp: | unknown |
ISSN: | 1098-1071 (print) ; 1042-7163 (print) |
DOI: | 10.1002/(sici)1098-1071(1997)8:6<473::aid-hc3>3.0.co;2-8 |
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