(η5-C5H4CH2CH2OCH2CH2C5H4-η5)Na2 | 113228-13-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 杂芳族化合物
• 英文名称: (η5-C5H4CH2CH2OCH2CH2C5H4-η5)Na2
• 英文别名: Disodium;2-[2-(2-cyclopenta-1,4-dien-1-ylethoxy)ethyl]cyclopenta-1,3-diene
• CAS: 113228-13-0
• 化学式: C₁₄H₁₆Na₂O
• 分子量: 246.26
• InChiKey: HUELCUUGUKPDFS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -3.07
• 重原子数：
  17
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  9.2
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  (μ3-S)(cobalt)2iron(carbonyl)9 、 (η5-C5H4CH2CH2OCH2CH2C5H4-η5)Na2 、 六羰基铬 以 四氢呋喃 为溶剂， 以36%的产率得到(η5-C5H4CH2CH2OCH2CH2C5H4-η5)[FeCrCo(μ3-S)(CO)8]2
  参考文献：
  名称：

  Synthesis and characterization of the cluster complexes containing tetrahedral FeCrCo(μ3-S) cluster cores generated by isolobal displacement reactions. Crystal structures of (η5-RC5H4)FeCrCo(μ3-S)(CO)8 (R=H, CO2Et) and FeCo2(μ3-S)2(CO)9

  摘要：

  The monoanions (eta5-RC5H4)(CO)(3)Cr- (1, R = H; 2, R = Me; 3, R = CO2Et) reacted with tetrahedral cluster FeCo2(mu(3)-S)(CO)(9) to give single isolobal displacement products (eta(5)-RC5H4)FeCrCo(mu(3)-S)(CO)(8) (4, R = H; 5, R = Me; 6, R = CO2Et) in 86-89% yields, whereas monoanion (eta(5)-RC5H4)(CO)(3)Cr- (7, R=C(O)Me) reacted with FeCo2(mu(3)-S)(CO)(9) to afford the expected single isolobal displacement product (eta(5)-RC5H4)FeCrCo(mu(3)-S)(CO)(8) (8, R = C(O)Me) in 5% yield and an unexpected square pyramidal cluster FeCo2 (mu(3)-S)(2)(CO)(9) (9) in 45% yield. Similarly, the dianions [eta(5)-C5H4CH2(CH2OCH2)(n)CH2C5H4-eta(5)][(CO)(3)Cr-](2) (10, n = 1; 11, n = 2; 12, n = 3) reacted with two molecules of FeCo2(mu(3)-S)(CO)(9) to produce double isolobal displacement products [eta(5)- C5H4CH2(CH2OCH2)(n)CH(2)C(5)H(4-)eta(5)][FeCrCo(mu(3)-S)(CO)(8)](2) (13, n = 1; 14, n = 2; 15, n = 3) in 32-36% yields, while treatment of dianion [eta(5)-C5H4C(O)CH2](2)[(CO)(3)Cr-](2) (16) with two molecules of FeCo2(mu(3)-(CO)(9) gave the unexpected square pyramidal cluster FeCo2(mu(3)-S)(2)(CO)(9) (9) in 42% yield and the corresponding double isolobal displacement product [eta(5) -C5H4C(O) CH2](2)[FeCrCo(mu(3)-S)(CO)(8)](2) (17) in 8% yield. Products 4-6, 8, 9, 13-15 and 17 were characterized by elemental analyses, IR and H-1 NMR spectroscopy, as well as for 4, 6 and 9 by X-ray diffraction techniques. (C) 2003 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2003.09.041