1,2,3,4,5-pentamethylcyclopenta-1,3-diene;ruthenium(2+);1,3,5-trimethyl-6-(2,4,6-trimethylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-diene | 184587-91-5

• 分子结构分类: 有机化合物 - 碳氢化合物
• 英文名称: 1,2,3,4,5-pentamethylcyclopenta-1,3-diene;ruthenium(2+);1,3,5-trimethyl-6-(2,4,6-trimethylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-diene
• CAS: 184587-91-5
• 化学式: C₃₈H₅₄Ru₂
• 分子量: 712.987
• InChiKey: ZIDAJQFYXOUGEN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  11.11
• 重原子数：
  40
• 可旋转键数：
  1
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  在 NaK alloy 作用下， 以 四氢呋喃 为溶剂， 反应 1.0h， 以84%的产率得到1,2,3,4,5-pentamethylcyclopenta-1,3-diene;ruthenium(2+);1,3,5-trimethyl-6-(2,4,6-trimethylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-diene
  参考文献：
  名称：

  19电子夹心化合物的二聚体：晶体和电子结构，以及降低强度的比较

  摘要：

  某些8族金属环戊二烯基/亚芳基配合物和9族茂金属的二聚体可以在空气中处理，但仍会大量还原，使其成为有机电子中的正掺杂剂。在这项工作中，X射线分子结构显示出类似于第8组金属环戊二烯基/戊二烯基或第9组金属环戊二烯基/二烯模型化合物的结构。相比，这些模型化合物，二聚体的DFT候牟司由金属和中心C的相互作用显著不稳定 Çσ结合性轨道，占二聚体的容易氧化。这些C的长度C键（X射线或DFT）与DFT解离能不相关，后者很大程度上取决于单体的稳定性。Ru和Ir单体比其Fe和Rh类似物还原性更强，但是相应的二聚体也显示出更高的离解能，因此，除了[RhCp 2 ] 2以外，估计的单体阳离子/中性二聚体电势相当相似（相对于THF中的FeCp 2 + / 0，-1.97至-2.15 V ）。讨论了键强度和氧化还原电位变化对二聚体反应性的影响。

  DOI：

  10.1002/chem.201404007

文献信息

• Reduction of ruthenium arenecyclopentadienyl complexes reactions induced by electron transfer
  作者：Oleg V. Gusev、Mikhail A. Ievlev、Mikhail G. Peterleitner、Svetlana M. Peregudova、Larisa I. Denisovich、Pavel V. Petrovskii、Nikolai A. Ustynyuk

  DOI：10.1016/s0022-328x(96)06888-x

  日期：1997.4

  61 mV for each Me-group at the cyclopentadienyl ring. Reduction of naphthalene complex 7 proceeds by two one-electron processes; the first one is reversible and the second one is irreversible. Two reversible reduction peaks were observed for indenyl complex 8. The following reactions occur on reduction of benzene complexes 1, 2 and 8 with sodium amalgam in tetrahydrofuran (THF): hydrogen atom addition

  钌配合物arenecyclopentadienyl的[Ru（η 5 -C 5 - [R 5）（η 6 -arene）] +（1，R = H，芳烃= C 6 H ^ 6 ; 2，R = Me中，芳烃= C 6 H ^ 6 ; 3，R = H;芳烃= C 6 H 3 Me 3 ; 4，R = Me，芳烃= C 6 H 3 Me 3 ; 5，R = H，arene = C 6 Me 6 ; 6，R = Me，芳烃= C6我6 ; 7，R = Me中，芳烃= C 10 H ^ 8）和[茹（η 5 -C 9 ħ 7）（η 6 -C 6 H ^ 6）] +（8）进行了研究通过循环伏安法; 配合物能够还原和氧化。芳烃环上每个Me基的1-6的还原峰电位变得更负约31 mV，环戊二烯基环上每个Me的还原峰电位为61 mV。还原萘配合物7通过两个单电子过程进行；第一个是可逆的，第二个是不可逆的。茚基配合物8观
• 19-Electron arenecyclopentadienyl complexes of ruthenium
  作者：O. V. Gusev、M. A. Ievlev、M. G. Peterleitner、S. M. Peregudova、L. I. Denisovich、P. V. Petrovskii、N. A. Ustynyuk

  DOI：10.1007/bf01431794

  日期：1996.7

  A series of arenecyclopentadienyl complexes, i.e., [Ru(eta(5)-C(5)R(5))(eta(6)-arene)](+) (1, R = H, arene = C6H6; 2, R = Me, arene = C6H6; 3, R = H, arene = C(6)H(3)Me(3); 4, R = Me, arene = C(6)H(3)Me(3); 5, R = H, arene = C(6)Me(6); 6, R = Me, arene = C(6)Me(6)) was studied by cyclic voltammetry. These compounds are capable of both oxidation and reduction. The reduction potential values depend on the number of methyl groups in the complex. Reduction of benzene complexes 1 and 2 by sodium amalgam in THF leads to the formation of decomplexation products, the addition of hydrogen to benzene, and dimerization of the benzene ligands. Both chemical and electrochemical reductions of mesitylene complexes 3 and 4 result in dimeric products [(eta(5)-C(5)R(5))Ru(mu-eta 5:eta 5-Me(3)H(3)C(6)C(6)H(3)Me(3))Ru(eta(5)-C(5)R(5))] (14, R = H; 15, R = Me). The action of sodium amalgam on compound 5 gives products of hydrogen addition to both hexamethylbenzene (17) and cyclopentadienyl (18) ligands along with the major product, the dimer [(eta(5)-C5H5)Ru(mu-eta(5):eta(5)-Me(6)C(6)C(6)Me(6))Ru(eta(5)-C5H5)] (16). In contrast to 5, its permethylated analog 6 is only capable of adding hydrogen to the hexamethylbenzene ligand.