| 156975-13-2

• CAS: 156975-13-2
• 化学式: C₁₃H₁₁CrF₃O₅
• 分子量: 356.219
• InChiKey: GMPOFUYEUYJWLD-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：
  None
• 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

• 作为反应物：
  描述：

  在 CF₃SO₃H 、 Na₂CO₃ 、 MgSO₄ 作用下， 以 四氢呋喃 为溶剂， 以84%的产率得到(η(6)-4-F3C-C6H4-CHO)Cr(CO)3
  参考文献：
  名称：

  Organotransition Metal Compounds for Photonics: Syntheses and Structures of a Series of (Nitrostilbene)chromium Tricarbonyl Complexes

  摘要：

  Treatment of Cr(CO)6 with 4-substituted benzaldehyde dialkyl acetals provides the new arene complexes [4-RC6H4CH(OR')2]Cr(CO)3 (R = Me2N, H, Me3Si, F3C; R' = Me, Et), which are readily hydrolyzed to the benzaldehyde complexes (4-RC6H4CHO)Cr(CO)3. These react with the Wittig reagent Bu3P = CHC6H4NO2 to provide nitrostilbene complexes (4-RC6H4CH = CH-4'-C6H4NO2)Cr(CO)3, a new class of organometallic complexes with potential nonlinear optics applications. The E isomers of the nitrostilbene compounds may be separated from the Z isomers; the former were characterized by spectroscopic and crystallographic means. For (4-Me2NC6H4CH = CH-4'-C6H4NO2)Cr(CO)3, 13E, monoclinic, P2(1)/c, a = 7.710(3) angstrom, b = 13.953(3) angstrom, c = 17.016(4) angstrom, beta = 99.80(3)-degrees, and Z = 4. For (C6H5CH = CH-4'-C6H4NO2)Cr(CO)3,14E, monoclinic, P2(1)/c, a = 10.141(4) angstrom, b = 13.767(3) angstrom, c = 11.768(3) angstrom, beta = 108.82(3)-degrees, and Z = 4. For (4-Me3SiC6H4CH = CH-4'-C6H4NO2)Cr(CO)3, 15E, orthorhombic, Pbca, a = 11.745(8) angstrom, b = 15.644(4) angstrom, c = 22.255(6) angstrom, and Z = 8. For (4-F3CC6H4CH = CH-4'-C6H4NO2)Cr(CO)3, 16E, monoclinic, P2(1)/c, a = 18.305(6) angstrom, b = 12.641(4) angstrom, c = 15.208(5) angstrom, beta = 92.59 (3)-degrees, and Z = 8. The structural data show that the stilbene fragments maintain planarity with only slight deviations attributed to crystal packing forces and thermal motion. The absorption spectra of these deep red compounds are interpreted in light of theoretical studies of models.

  DOI：

  10.1021/om00017a068
• 作为产物：
  描述：

  六羰基铬 、 4-三氟甲基苯甲醛二甲基缩醛 以 四氢呋喃 为溶剂， 以67%的产率得到
  参考文献：
  名称：

  Organotransition Metal Compounds for Photonics: Syntheses and Structures of a Series of (Nitrostilbene)chromium Tricarbonyl Complexes

  摘要：

  Treatment of Cr(CO)6 with 4-substituted benzaldehyde dialkyl acetals provides the new arene complexes [4-RC6H4CH(OR')2]Cr(CO)3 (R = Me2N, H, Me3Si, F3C; R' = Me, Et), which are readily hydrolyzed to the benzaldehyde complexes (4-RC6H4CHO)Cr(CO)3. These react with the Wittig reagent Bu3P = CHC6H4NO2 to provide nitrostilbene complexes (4-RC6H4CH = CH-4'-C6H4NO2)Cr(CO)3, a new class of organometallic complexes with potential nonlinear optics applications. The E isomers of the nitrostilbene compounds may be separated from the Z isomers; the former were characterized by spectroscopic and crystallographic means. For (4-Me2NC6H4CH = CH-4'-C6H4NO2)Cr(CO)3, 13E, monoclinic, P2(1)/c, a = 7.710(3) angstrom, b = 13.953(3) angstrom, c = 17.016(4) angstrom, beta = 99.80(3)-degrees, and Z = 4. For (C6H5CH = CH-4'-C6H4NO2)Cr(CO)3,14E, monoclinic, P2(1)/c, a = 10.141(4) angstrom, b = 13.767(3) angstrom, c = 11.768(3) angstrom, beta = 108.82(3)-degrees, and Z = 4. For (4-Me3SiC6H4CH = CH-4'-C6H4NO2)Cr(CO)3, 15E, orthorhombic, Pbca, a = 11.745(8) angstrom, b = 15.644(4) angstrom, c = 22.255(6) angstrom, and Z = 8. For (4-F3CC6H4CH = CH-4'-C6H4NO2)Cr(CO)3, 16E, monoclinic, P2(1)/c, a = 18.305(6) angstrom, b = 12.641(4) angstrom, c = 15.208(5) angstrom, beta = 92.59 (3)-degrees, and Z = 8. The structural data show that the stilbene fragments maintain planarity with only slight deviations attributed to crystal packing forces and thermal motion. The absorption spectra of these deep red compounds are interpreted in light of theoretical studies of models.

  DOI：

  10.1021/om00017a068