triiodoselenonium hexafluoroarsenate(V) | 59544-89-7

• 英文名称: triiodoselenonium hexafluoroarsenate(V)
• CAS: 59544-89-7
• 化学式: AsF₆*I₃Se
• 分子量: 648.586
• InChiKey: NWGWSJBRCOTXRQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.42
• 重原子数：
  11.0
• 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：

  triiodoselenonium hexafluoroarsenate(V) 、 Se8[AsF6]2 、 二氧化硫 以 二氧化硫 为溶剂， 生成 1,4-diiodo-cyclo-hexaselenium bis(hexafluoroarsenate)-bis(sulfur dioxide)
  参考文献：
  名称：

  Nandana, W. A. Shantha; Passmore, Jack; White, Peter S., Inorganic Chemistry, 1989, vol. 28, # 17, p. 3320 - 3328

  摘要：

  DOI：
• 作为产物：
  描述：

  、 氯氟磺酰 以 二氧化硫 为溶剂， 生成 triiodoselenonium hexafluoroarsenate(V)
  参考文献：
  名称：

  Shantha Nandana; Passmore, Jack; White, Peter S., Inorganic Chemistry, 1990, vol. 29, # 18, p. 3529 - 3538

  摘要：

  DOI：

文献信息

• Preparation of salts of some iodoselenium(IV) cations
  作者：Jack Passmore、Peter Taylor

  DOI：10.1039/dt9760000804

  日期：——

  Bis(perfluoroethyl) diselenide reacts quantitatively with [I2][Sb2F11] and [I3][AsF6] to give corresponding salts of the [Se(C2F5)I2]+ cation. Bis(perfluoroethyl) monoselenide reacts with [I2][Sb2F11], in the presence of excess of SbF5, probably yielding [Se(C2F5)2I][Sb2F11]. The reaction of AsF5 with elemental iodine and selenium in a 3 : 1 atomic ratio yields [SeI3][AsF6]. Preliminary single-crystal

  双（全氟乙基）二硒化物与[I 2 ] [Sb 2 F 11 ]和[I 3 ] [AsF 6 ]定量反应，得到[Se（C 2 F 5）I 2 ] +阳离子的相应盐。在过量的SbF 5存在下，双（全氟乙基）单硒化物与[I 2 ] [Sb 2 F 11 ]反应，可能产生[Se（C 2 F 5）2 I] [Sb 2 F 11 ]。AsF 5的反应用元素碘和硒的原子比为3：1的化合物[SeI 3 ] [AsF 6 ]。初步单晶X射线衍射结果表明[SeI 3 ] [AsF 6 ]为单斜晶，空间群P 2 1 / c，a = 8.24（2），b = 10.24（2），c = 12.35（2）埃，β= 99.3（3）°，û = 1 028.4埃3，与ž = 4。
• The identification in solution by 77Se n.m.r. spectroscopy of the novel Se4I4 2+ cation and the study of its equilibrium with Se6I2 2+ and SeI3 +
  作者：Michelle M. Carnell、Friedrich Grein、Michael Murchie、Jack Passmore、Chi-Ming Wong

  DOI：10.1039/c39860000225

  日期：——

  The Se4l42+ cation has been prepared by the reaction of Se42+ and iodine in SO2 solution; the 77Se n.m.r. spectrum is consistent with an I2Se+SeSeSe+I2 structure for the cation, and the equilibrium of Se4I42+ with lesser amounts of SeI3+ and Se6I22+.

  通过SE 4 2+与碘在SO 2溶液中反应制得了SE 4 l 4 2+阳离子。的77硒核磁共振谱是一致的与I 2硒+ SESESE +我2结构的阳离子，和SE的平衡4我4 2+与较少量的SEI的3 +和SE 6我2 2+。
• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: Se: SVol.A3, 17.3.10, page 300 - 300
  作者：

  DOI：——

  日期：——
• A Computational and Experimental Study of the Structures and Raman and ⁷⁷Se NMR Spectra of SeX₃⁺ and SeX₂ (X = Cl, Br, I):  FT-Raman Spectrum of (SeI₃)[AsF₆]
  作者：J. Mikko Rautiainen、Todd Way、Gabriele Schatte、Jack Passmore、Risto S. Laitinen、Reijo J. Suontamo、Jussi Valkonen

  DOI：10.1021/ic048310w

  日期：2005.3.21

  The ability of MP2, B3PW91 and PBE0 methods to produce reliable predictions in structural and spectroscopic properties of small selenium-halogen molecules and cations has been demonstrated by using 6-311G(d) and cc-pVTZ basis sets. Optimized structures and vibrational frequencies agree closely with the experimental information, where available. Raman intensities are also well reproduced at all levels of theory. Calculated GIAO isotropic shielding tensors yield a reasonable linear correlation with the experimental chemical shift data at each level of theory. The largest deviations between calculated and experimental chemical shifts are found for selenium-iodine species. The agreement between observed and calculated chemical shifts for selenium-iodine species can be improved by inclusion of relativistic effects using the ZORA method. The best results are achieved by adding spin-orbit correction terms from ZORA calculations to nonrelativistic GIAO isotropic shielding tensors. The calculated isotropic shielding tensors can be utilized in the spectroscopic assignment of the Se-77 chemical shifts of novel selenium-halogen molecules and cations. The experimental FT-Raman spectra of (Sel(3))[AsF6] in the solid state and in SO2(I) solution are also reported.