The structure of xenon hexafluoride in the solid state

Chromium Oxide Tetrafluoride and Its Reactions with Xenon Hexafluoride; the [XeF5]+ and [Xe2F11]+ Salts of the [CrVIOF5]−, [CrVOF5]2−, [CrV2O2F8]2−, and [CrIVF6]2− Anions

“…The reaction of equimolar amounts of XeF 6 and CrOF 4 in aHF at −78 °C initially yielded crystalline XeF 6 ⋅ 1.5 HF and α‐CrOF 4 , which were confirmed by unit‐cell determinations. Upon warming to room temperature, α‐CrOF 4 and XeF 6 ⋅ 1.5 HF rapidly dissolved in aHF to give an amber solution.…”

“…The [XeF 5 ] + cations of compounds 1 and 3 – 6 interact with their respective anions through Xe‐ ‐ ‐F secondary bonding interactions (Tables S2–S6, Supporting Information) that are significantly less than the sum of the Xe and F van der Waals radii (3.61 Å, 3.52 Å) . Each [XeF 5 ] + cation of structure 4 also interacts with the fluorine atom of a HF molecule through a Xe‐ ‐ ‐F (H) contact (2.7985(9) Å) that is significantly less than those of [XeF 5 ] 2 [H 2 F] ⋅ HF (Xe‐ ‐ ‐F (H) , 3.006(5)–3.096(6) Å) . With the exception of [Xe 2 F 11 ][AuF 6 ], which has a Xe coordination number of 7, the common coordination numbers of Xe in [XeF 5 ] + and [Xe 2 F 11 ] + salts are CN=8: e.g., [XeF 5 ] 2 [PdF 6 ], [XeF 5 ][AsF 6 ], [XeF 5 ] 2 [NiF 6 ], and [XeF 5 ][OsO 3 F 3 ], and CN=9: e.g., [XeF 5 ][SbF 6 ] ⋅ XeOF 4 , [XeF 5 ][PtF 6 ], [XeF 5 ][AgF 4 ], [XeF 5 ][μ‐F(OsO 3 F 2 ) 2 ], [Xe 2 F 11 ][OsO 3 F 3 ], and [Xe 2 F 11 ] 2 [NiF 6 ] …”

“…[61] Each [XeF 5 ] + cation of structure 4 also interacts with the fluorine atom of aH Fm olecule through aX e---F (H) contact (2.7985(9) )t hat is significantly less than those of [XeF 5 ] 2 [H 2 F]·HF (Xe---F (H) ,3 .006(5)-3.096 (6) ). [54] With the exception of [Xe 2 F 11 ][AuF 6 ], [53] whichh as aX ec oordination number of 7,t he common coordination numberso fX ei n [XeF 5 ] + and [Xe 2 F 11 ] + salts are CN = 8: e.g.,[ XeF 5 ] 2 [PdF 6 ], [62] [XeF 5 ][AsF 6 ], [63] [XeF 5 ] 2 [NiF 6 ], [64] and [XeF 5 ][OsO 3 F 3 ], [51] and CN = 9: e.g.,[ XeF 5 ][SbF 6 ]·XeOF 4 , [65] [XeF 5 ][PtF 6 ], [59] [XeF 5 ][AgF 4 ], [66] [XeF 5 ][m-F(OsO 3 F 2 ) 2 ], [51] [Xe 2 F 11 ][OsO 3 F 3 ], [51] and [Xe 2 F 11 ] 2 [NiF 6 ]. [55] The Xe atom (CN 3.039(1) )a nd one longerX e---Fc ontact with the fluorine atom of an HF molecule (4:X e(1)---F(11), 2.7985(9) )o ra n XeOF 4 molecule (5:Xe(1)---F(12), 3.262(1) ).…”

Frequency-swept pulse sequences for 19F heteronuclear spin decoupling in solid-state NMR

“…Whereas in many cases, only CW decoupling has been used [42][43][44][45][46][47][48][49][50][51][52][53], there is also evidence of application of multi-pulse techniques. In analogy to the results obtained for 1 H, it was attempted to improve spectral resolution by decoupling 19 F using TPPM [54][55][56][57][58], SPINAL [59,60] and also XiX [61,62]. We are however not aware of any work where the respective performances of different 19 F decoupling techniques have been systematically compared.…”

Syntheses and Structures of F6XeNCCH3 and F6Xe(NCCH3)2

“…[12] Explicitly correlated CCSD(T)-F12b calculations indicate that the lowest energy conformer of gaseous XeF 6 is 4 and the highest energy conformer is 3. [12] Calculations with the spin-free exact two-component theory in its one-electron variant (SFX2C-1e) indicate that both 3 and 4 are minima [13] on the potential energy surface.S tructure 5 is at ransition state at both levels of theory.A lthough XeF 6 has been extensively studied by single-crystal X-ray diffraction, none of its seven known crystal modifications [14] contain XeF 6 (C 3v ) molecules that are well-isolated from one another. Five phases contain ionic oligomers,( XeF 5 + F À ) n (n = 4o r6 ), and two of the modifications,f ormulated as (XeF 5 + F À ) 3 ·XeF 6 , contain coordinated XeF 6 molecules with local symmetries that are close to C 2v .S imilarly,t he [Xe 2 F 13 ] À anion in its [NO 2 ] + salt may be formulated as a[ XeF 7 ] À anion that is fluorine-bridged to an XeF 6 (C 2v )m olecule.…”