Cp2Zr(s-cis-η4-1,4-diphenylbuta-1,3-diene) | 97335-03-0

• 英文名称: Cp2Zr(s-cis-η4-1,4-diphenylbuta-1,3-diene)
• 英文别名: (s-trans-η4-(Z,E)-1,4-diphenylbutadiene)zirconocene；(s-trans-η4-(Z,Z)-1,4-diphenylbutadiene)zirconocene；(s-cis-η4-1,4-Diphenylbutadien)zirconocen；(s-trans-η4-(E,E)-1,4-diphenylbutadiene)zirconocene
• CAS: 97335-03-0；75361-76-1；97335-04-1；84142-89-2
• 化学式: C₂₆H₂₄Zr
• 分子量: 427.701
• InChiKey: PCHASQAGMFJEQD-KFQUDJHMSA-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

• 作为产物：
  描述：

  benzyl(β-styryl)zirconocene 在 三苯基膦 作用下， 以 苯 为溶剂， 生成 Cp2Zr(s-cis-η4-1,4-diphenylbuta-1,3-diene)
  参考文献：
  名称：

  Czisch, Peter; Erker, Gerhard; Korth, Hans-Gert, Organometallics, 1984, vol. 3, # 6, p. 945 - 947

  摘要：

  DOI：

文献信息

• ¹H-NMR EVIDENCE FOR η⁴-DIENE COORDINATION STRUCTURE OF ZrCp₂(C₄H₆) AND HAFNACYCLO-3-PENTENE STRUCTURE OF HfCp₂(C₄H₆) IN SOLUTION
  作者：Hajime Yasuda、Yasushi Kajihara、Kazushi Mashima、Keoneil Lee、Akira Nakamura

  DOI：10.1246/cl.1981.519

  日期：1981.4.5

  The temperature-variant 1H-NMR study of a 1,3-diene complex, ZrCp2(CH2CHCHCH2), in toluene-d8 showed the η4 -diene coordination structure below −40 °C, while the corresponding Hf complex assumed the metallacyclo-3-pentene structure in the wide temperature range of −90∼80 °C.

  对甲苯-d8 中的 1,3-二烯配合物 ZrCp2(CH2CHCHCH2)进行的温度变化 1H-NMR 研究显示，在-40 °C以下为η4-二烯配位结构，而相应的 Hf 配合物在-90∼80 °C的宽温度范围内为金属环-3-戊烯结构。
• Yasuda, Organometallics, 1982, vol. 1, # 2, p. 388 - 396
  作者：Yasuda

  DOI：——

  日期：——
• Die bildung (E(Z)-isomerer alkenylzirconocen-komplexe
  作者：Peter Czisch、Gerhard Erker

  DOI：10.1016/0022-328x(83)80116-8

  日期：1983.8
• Thermochromism and Dynamics of Organometallic Conjugated Systems:  Zirconocene Complex of 1,4-Diphenyl-1,3-butadiene
  作者：Sadamu Takeda、Hiroki Fukumoto、Kazushi Mashima、Goro Maruta、Kizashi Yamaguchi、Akira Nakamura

  DOI：10.1021/jp961978e

  日期：1997.1.1

  We observed the thermochromism of the deeply colored zirconocene complex of 1,4-diphenyl-1,3-butadiene (DPBD) in the solid state. Variable-temperature C-13-CP/MAS NMR spectroscopy revealed that a remarkable change of the electronic structure of the DPBD molecule by constructing the complex propagates all over the carbon sites and that the distortion of the electronic structure of the complex becomes continuously large as temperature is decreased. This phenomenon is closely related to the thermochromism. The mechanism of the temperature variation of the electronic structure of the complex was attributed to the dynamics of phenyl ring and cyclopentadienyl ring of the complex. Fast rotation of the cyclopentadienyl ring around its fivefold axis with the extremely small activation energy of 28 meV (=2.6 kJ/mol) and 180 degrees flip rotation of the phenyl ring about the C-C bond with the activation energy of 84 meV (=7.7 kJ/mol) were recognized by the measurement of the spin-lattice relaxation rate of proton NMR. Semiempirical ZINDO molecular orbital calculation revealed that the deep color of the complex originates in the HOMO-LUMO and HOMO-LUMO+1 transitions. These molecular orbitals are sensitive to the orientation of the pi-orbital of cyclopentadienyl rings, suggesting that the dynamic perturbation is operative for the transition energies.
• Erker, Gerhard; Wicher, Joachim; Engel, Klaus, Chemische Berichte, 1982, vol. 115, # 10, p. 3300 - 3310
  作者：Erker, Gerhard、Wicher, Joachim、Engel, Klaus、Krueger, Carl

  DOI：——

  日期：——