trans-tetracarbonyl(triphenylphoshine)(thiocarbonyl)chromium(0) | 50358-93-5

• 英文名称: trans-tetracarbonyl(triphenylphoshine)(thiocarbonyl)chromium(0)
• 英文别名: trans-[Cr(CO)4(CS)(PPh3)]
• CAS: 50358-93-5；58616-82-3
• 化学式: C₂₃H₁₅CrO₄PS
• 分子量: 470.405
• InChiKey: PTANAAQEUGFOLD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
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• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为产物：
  描述：

  五羰基(硫代羰基)铬(0) 、 三苯基膦 在 Me₃NO*2H₂O 作用下， 以 甲苯 为溶剂， 生成 triphenylphosphine chromium pentacarbonyl 、 trans-tetracarbonyl(triphenylphoshine)(thiocarbonyl)chromium(0) 、 trans-tetracarbonyl(triphenylphoshine)(thiocarbonyl)chromium(0)
  参考文献：
  名称：

  Phosphorus-31 Chemical Shift Anisotropies in Solid, Octahedral Chromium(0) Triphenylphosphine Derivatives

  摘要：

  The P-31 chemical shift anisotropies have been measured at 293 K for the triphenylphosphine ligands in solid pentacarbonyl(triphenylphosphine)chromium(0), Cr(CO)(5)(PPh(3)) (1), and cis- and trans-tetracarbonyl(triphenylphosphine)(thiocarbonyl)chromium(0), Cr(CO)(4)(PPh(3))(CS) (2 and 3). The major changes in the shift tensors occur for the delta(11) and delta(22) components perpendicular to the Cr-P bond direction. The individual tensor components of the P-31 chemical shifts are clearly more important than are the isotropic values in providing information on the chromium-phosphorus bonding. The crystal structure of 3 has been determined by single-crystal X-ray diffraction. The complex crystallizes in the monoclinic P2(l)/n (No. 14) space group with cell constants (at 293 K) a = 9.558(5) Angstrom, b = 15.275(2) Angstrom, c = 15.341(2) Angstrom, beta = 96.66(2)degrees, V = 2225(1) Angstrom(3) and Z = 4; R = 0.069 and R(W) = 0.067. The crystal structure of 1 has been reported previously and most of the structural features are quite similar to those for 3. For instance, the Cr-P distances are 2.422(4) Angstrom for 1 and 2.424(4) Angstrom for 3. The P-Cr-C(S) and Cr-C-S linkages in 3 are almost linear with the angles being 178.4(4) and 174.1(9)degrees, respectively. The most significant difference between 1 and 3 is that Cr-C(X) (X = O, S) distance trans to PPh(3) is appreciably shorter for the thiocarbonyl, viz., 1.79(1) vs 1.845(4) Angstrom. This shortening would be expected if CS is a much better pi-acceptor ligand than is CO, as is thought to be the case.

  DOI：

  10.1021/ic960816u