[(η5-C5H2-1-(CO2C2H5)-2-Me-4-t-Bu)Ru(MeCN)(PPh3)2][PF6] | 333733-74-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: [(η5-C5H2-1-(CO2C2H5)-2-Me-4-t-Bu)Ru(MeCN)(PPh3)2][PF6]
• 英文别名: acetonitrile;ethyl 4-tert-butyl-2-methylcyclopenta-2,4-diene-1-carboxylate;ruthenium(2+);triphenylphosphane;hexafluorophosphate
• CAS: 333733-74-7
• 化学式: C₅₁H₅₂NO₂P₂Ru*F₆P
• 分子量: 1018.96
• InChiKey: SNLCPOJGSPPYHN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  13.99
• 重原子数：
  64
• 可旋转键数：
  10
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.16
• 拓扑面积：
  50.1
• 氢给体数：
  0
• 氢受体数：
  11

反应信息

• 作为反应物：
  描述：

  [(η5-C5H2-1-(CO2C2H5)-2-Me-4-t-Bu)Ru(MeCN)(PPh3)2][PF6] 、 苯乙炔 在 aluminum oxide 作用下， 以 甲酸甲酯 为溶剂， 以24%的产率得到[(η5-C5H2-1-(CO2C2H5)-2-Me-4-t-Bu)Ru(CCPh)(PPh3)2][PF6]
  参考文献：
  名称：

  Synthesis and characterization of planar-chiral cyclopentadienylruthenium–vinylidene complexes

  摘要：

  Enantiopure planar-chiral cyclopentadienylruthenium-vinylidene complexes, (S-Cl)- and (R-Cl)-[(eta (5)-C5H2-1 -COR'-2-Me-4-R-2)RU(PPh3)(2)(=C=CHR3)1[PF6] (4: R-1 = O-(l)- and O-(d)-menthyl; 8: R-1 = NH'Bu. R-2 = Me, Ph; R-3 = Ph, H), were synthesized starting from [(eta (5)-C5H2-1-COR1 -2-Me-4-R-2)Ru(eta (6)-C6H6)][PF6], and characterized by optical and spectra methods including H-1, C-13,and P-31-NMR, and CD spectra. The reaction rate of [(eta (5)-C5H2-1-CO2Et-2,4-Me,)Ru(PPh3)(2)(MeCN)(3)[PF6] with phenylacetylenes leading to vinylidene complexes increases in the order: HCCC6H4NO2 < HCCC6H5 < HCCC6H5OMe. Analysis by cyclic voltammetry showed that trisubstituted cyclopentadienyl ligands C5H2-1-CO2Et-2-Me-4-R-2 (R-2 = Me, Ph, 'Bu, Naph etc.) act as a weak electron-donor compared with non-substituted cyclopentadienyl one in ruthenium-phenylacetylide complexes. (C) 2001 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0022-328x(00)00736-1
• 作为产物：
  描述：

  [(η5-C5H2-1-(CO2C2H5)-2-Me-4-t-Bu)Ru(η6-C6H6)][PF6] 、 三苯基膦 、 乙腈 以 二氯甲烷 为溶剂， 以98%的产率得到[(η5-C5H2-1-(CO2C2H5)-2-Me-4-t-Bu)Ru(MeCN)(PPh3)2][PF6]
  参考文献：
  名称：

  Synthesis and characterization of planar-chiral cyclopentadienylruthenium–vinylidene complexes

  摘要：

  Enantiopure planar-chiral cyclopentadienylruthenium-vinylidene complexes, (S-Cl)- and (R-Cl)-[(eta (5)-C5H2-1 -COR'-2-Me-4-R-2)RU(PPh3)(2)(=C=CHR3)1[PF6] (4: R-1 = O-(l)- and O-(d)-menthyl; 8: R-1 = NH'Bu. R-2 = Me, Ph; R-3 = Ph, H), were synthesized starting from [(eta (5)-C5H2-1-COR1 -2-Me-4-R-2)Ru(eta (6)-C6H6)][PF6], and characterized by optical and spectra methods including H-1, C-13,and P-31-NMR, and CD spectra. The reaction rate of [(eta (5)-C5H2-1-CO2Et-2,4-Me,)Ru(PPh3)(2)(MeCN)(3)[PF6] with phenylacetylenes leading to vinylidene complexes increases in the order: HCCC6H4NO2 < HCCC6H5 < HCCC6H5OMe. Analysis by cyclic voltammetry showed that trisubstituted cyclopentadienyl ligands C5H2-1-CO2Et-2-Me-4-R-2 (R-2 = Me, Ph, 'Bu, Naph etc.) act as a weak electron-donor compared with non-substituted cyclopentadienyl one in ruthenium-phenylacetylide complexes. (C) 2001 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0022-328x(00)00736-1