KrFAsF6,α | 50859-36-4

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: KrFAsF6,α
• CAS: 50859-36-4
• 化学式: AsF₆*FKr
• 分子量: 291.71
• InChiKey: MAFUPJOBCNGEHH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.56
• 重原子数：
  9.0
• 可旋转键数：
  0.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为反应物：
  描述：

  二氟化氧 、 KrFAsF6,α 以 neat (no solvent) 为溶剂， 以0%的产率得到
  参考文献：
  名称：

  Christe, Karl O.; Wilson, William W.; Wilson, Richard D., Inorganic Chemistry, 1984, vol. 23, # 14, p. 2058 - 2063

  摘要：

  DOI：
• 作为产物：
  描述：

  氪(II)二氟化物 、 五氟化砷 生成 KrFAsF6,α
  参考文献：
  名称：

  Christe, Karl O.; Wilson, William W.; Curtis, Inorganic Chemistry, 1983, vol. 22, # 21, p. 3056 - 3060

  摘要：

  DOI：

文献信息

• Photolysis of noble gas–fluorine mixtures; dimorphism in krypton fluoride chemistry
  作者：Mohammed Al-Mukhtar、John H. Holloway、Eric G. Hope、Gary J. Schrobilgen

  DOI：10.1039/dt9910002831

  日期：——

  The UV photolysis of krypton–fluorine mixtures at –196°C readily affords KrF2. Variable-temperature Raman studies on this material indicate a temperature-dependent phase transition at –80°C. The low-temperature UV photolysis of krypton–fluorine mixtures in the presence of Lewis acids (AsF5 or SbF5) only affords KrF2. Variable-temperature Raman studies on the resulting mixtures show that Kr2F3+SbF6–

  -氟混合物在–196°C的紫外线光解容易得到KrF 2。对这种材料进行的可变温度拉曼研究表明，在–80°C时，温度依赖于相变。在路易斯酸（AsF 5或SbF 5）存在下，-氟混合物的低温UV光解仅提供KrF 2。对所得混合物进行的变温拉曼研究表明，Kr 2 F 3 + SbF 6 –，α-和β-KrF + Sb 2 F 11 –，KrF + AsF 6 –和KrF + As2 F 11 –在加热混合物时形成。
• X-ray Crystal Structures of [XF₆][Sb₂F₁₁] (X = Cl, Br, I); ^35,37Cl, ^79,81Br, and ¹²⁷I NMR Studies and Electronic Structure Calculations of the XF₆⁺ Cations
  作者：John F. Lehmann、Gary J. Schrobilgen、Karl O. Christe、Andreas Kornath、Reijo J. Suontamo

  DOI：10.1021/ic040015o

  日期：2004.11.1

  quadrupolar nuclei, (35,37)Cl, (79,81)Br, and (127)I, were determined for [ClF(6)][AsF(6)] (814 ppm), [BrF(6)][AsF(6)] (2080 ppm), and [IF(6)][Sb(3)F(16)] (3381 ppm) in anhydrous HF solution at 27 degrees C, and spin-inversion-recovery experiments were used to determine the T(1)-relaxation times of (35)Cl (1.32(3) s), (37)Cl (2.58(6) s), (79)Br (24.6(4) ms), (81)Br (35.4(5) ms), and (127)I (6.53(1) ms). Trends

  已确定[XF（6）] [Sb（2）F（11）]（X = Cl，Br，I）的单晶X射线结构，这是对包含XF（ 6）（+）阳离子。这三种盐是同晶的，并且在单斜空间群P2（1）/ n中结晶，Z = 4：[ClF（6）] [Sb（2）F（11）]，a = 11.824（2）A，b = 8.434（2）A，c = 12.088（2）A，beta = 97.783（6）度，V = 1194.3（4）A（3），R（1）= -0.0130在-130摄氏度; [BrF（6）] [Sb（2）F（11）]，a = 11.931（2）A，b = 8.492（2）A，c = 12.103（2）A，β= 97.558（4）度，V在-130摄氏度下= 1215.5（4）A（3），R（1）= 0.0707; [IF（6）] [Sb（2）F（11）]，a = 11.844（1）A，b = 8.617（1）A，c = 11.979（2）A，β=
• X-ray Crystal Structures of α-KrF₂, [KrF][MF₆] (M = As, Sb, Bi), [Kr₂F₃][SbF₆]·KrF₂, [Kr₂F₃]₂[SbF₆]₂·KrF₂, and [Kr₂F₃][AsF₆]·[KrF][AsF₆]; Synthesis and Characterization of [Kr₂F₃][PF₆]·<i>n</i>KrF₂; and Theoretical Studies of KrF₂, KrF⁺, Kr₂F₃⁺, and the [KrF][MF₆] (M = P, As, Sb, Bi) Ion Pairs
  作者：John F. Lehmann、David A. Dixon、Gary J. Schrobilgen

  DOI：10.1021/ic001167w

  日期：2001.6.1

  The crystal structures of alpha -KrF2 and salts containing the KrF+ and Kr2F3+ cations have been investigated for the first time using low-temperature single-crystal X-ray diffraction. The low-temperature a-phase of KrF2 crystallizes in the tetragonal space group I4/mmm with a = 4.1790(6) Angstrom, c = 6.489(1) Angstrom, Z = 2, V = 113.32(3) Angstrom (3), R-1 = 0.0231, and wR(2) = 0.0534 at -125 degreesC. The [KrF][MF6] (M = As, Sb, Pi) salts are isomorphous and isostructural and crystallize in the monoclinic space group P2(1)/c with Z = 4. The unit cell parameters are as follows: beta-[KrF]-[AsF6], a = 5.1753(2) Angstrom, b = 10.2019(7) Angstrom, c = 10.5763(8) Angstrom, beta = 95.298(2)degrees, V = 556.02(6) Angstrom (3), R-1= 0.0265, and wR(2) = 0.0652 at -120 degreesC; [KrF][SbF6], a 5.2922(6) Angstrom, b = 10.444(1) Angstrom, c 10.796(1) Angstrom, beta = 94.693(4)degrees, V = 594.73(1) Angstrom (3), R-1 = 0.0266, wR(2) = 0.0526 at -113 degreesC; [KrF][BiF6], a = 5.336(1) Angstrom, b = 10.513(2) Angstrom, c = 11.046(2) Angstrom, beta = 94.79(3)degrees, V = 617.6(2) Angstrom (3), R-1 = 0.0344, and wR(2) = 0.0912 at -130 degreesC. The Kr2F3+ cation was investigated in [Kr2F3][SbF6]. KrF2, [Kr2F3](2)[SbF6](2). KrF2, and [Kr2F3][AsF6]. [KrF][AsF6]. [Kr2F3](2)-[SbF6](2). KrF2 crystallizes in the monoclinic P2(1)/c space group with Z = 4 and a = 8.042(2) Angstrom, b = 30.815(6) Angstrom, c = 8.137(2) Angstrom, beta = 111.945(2) Angstrom, V = 1870.1(7) Angstrom (3), R-1 = 0.0376, and wR(2) = 0.0742 at -125 degreesC. [Kr2F3]-[SbF6]. KrF2 crystallizes in the triclinic P (1) over bar space group with Z = 2 and a = 8.032(3) Angstrom, b = 8.559(4) Angstrom, c = 8.948(4) Angstrom, alpha = 69.659(9)degrees, beta = 63.75(1)degrees, gamma = 82.60(1)degrees, V = 517.1(4) Angstrom (3), R-1 = 0.0402, and wR(2) = 0.1039 at -113 degreesC. [Kr2F3][AsF6]. [KrF][AsF6] crystallizes in the monoclinic space group P2(1)/c with Z = 4 and a = 6.247(1) Angstrom, b = 24.705(4) Angstrom, c = 8.8616(6) Angstrom, beta = 90.304(6)degrees, V = 1367.6(3) Angstrom (3), R-1 = 0.0471 and wR(2) = 0.0958 at -120 degreesC. The terminal Kr-F bond lengths of KrF+ and Kr2F3+ are very similar, exhibiting no crystallographically significant variation in the structures investigated (range, 1.765(3)-1.774(6) Angstrom and 1.780(7)-1.805(3) Angstrom in the KrF+ salts and from 2.027(5) to 2.065(4) Angstrom in the Kr2F3+ salts. The Kr-F bond lengths of KrF2 in [Kr2F3 ][SbF6]. KrF2 and [Kr2F3](2)[SbF6](2). KrF2 range from 1.868(4) to 1.888(4) Angstrom and are similar to those observed in alpha -KrF2 (1.894(5) Angstrom). The synthesis and Raman spectrum of the new salt, [Kr2F3][PF6]. nKrF(2), are also reported.Electron structure calculations at the Hartree-Fock and local density-functional theory levels were used to calculate the gas-phase geometries, charges, Mayer bond orders, and Mayer valencies of KrF+, KrF2, Kr2F3+, and the ion pairs, [KrF][MF6] (M = P, As, Sb, Bi), and to assign their experimental vibrational frequencies.
• Christe, Karl O.; Wilson, William W.; Schack, Carl J., Inorganic Chemistry, 1985, vol. 24, # 3, p. 303 - 307
  作者：Christe, Karl O.、Wilson, William W.、Schack, Carl J.、Wilson, Richard D.

  DOI：——

  日期：——