[Mo(CO)3(η5:η2-pentabenzylcyclopentadienyl)][B(3,5-C6H3(CF3)2)4] | 1379006-01-5

• 英文名称: [Mo(CO)3(η5:η2-pentabenzylcyclopentadienyl)][B(3,5-C6H3(CF3)2)4]
• CAS: 1379006-01-5
• 化学式: C₃₂H₁₂BF₂₄*C₄₃H₃₅MoO₃
• 分子量: 1558.91
• InChiKey: AQBNWJGVLPLGBL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
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• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为反应物：
  描述：

  [Mo(CO)3(η5:η2-pentabenzylcyclopentadienyl)][B(3,5-C6H3(CF3)2)4] 在 air 作用下， 以 neat (no solvent) 为溶剂， 生成 [Mo(CO)3(H2O)(η5-pentabenzylcyclopentadienyl)][B(3,5-C6H3(CF3)2)4]
  参考文献：
  名称：

  Hydride Abstraction from [MCp^Bz(CO)₃H] (M = Mo, W; Cp^Bz = C₅(CH₂Ph)₅): New Cationic Complexes Stabilized by η⁵:η²-C₅H₄:C₆H₅ Bonding of the Pentabenzylcyclopentadienyl Ligand

  摘要：

  Hydride abstraction from [MCpBz(CO)(3)H] (M = Mo, W; Cp8z = C-5(CH2Ph)(5)) using trityl cations led to [M{eta(5):eta(2)-C(5)Bz(4)CH(2)Ph}(CO)(3)]BArF (BArF = B(3,5-C6H3(CF3)(2))(4); M = Mo (3), W (4)) or [MCpBz(CO)(3)(FBF3)] (M = Mo (5), W (6)) depending on the trityl counterions. The stabilization of the acidic metal centers in 3 and 4 is made through the coordination of a C=C bond of one phenyl ring, generating ansa-bridged cyclopentadienyl phenyl carbonyl complexes. 5 and 6 are zwitterionic compounds stabilized by the coordination of the BF4 anion. An exchange process between coordinated and noncoordinated phenyl rings occurs in dichloromethane solutions of 3. VT NMR experiments gave the exchange rate at various temperatures and Delta G double dagger(298) = 10.1 +/- 0.2 kcal mol(-1). In 4 the phenyl bonding is static at room temperature, on the NMR time scale. Reactions of 3 and 4 with CO and H2O led to [MCpBz(CO)(4)]BArF (M = Mo (7), W (8)) and [MCpBz(CO)(3)(OH2)]BArF (M = Mo (11), W (12)). In CH2Cl2 solutions 3 and 4 convert slowly to 7 and 8, respectively. DFT calculations attest to the stability of 3 to H2O bonding and also show that the replacement of phenyl coordination by CO is a favorable process (Delta H = -13.8 kcal mol(-1)).

  DOI：

  10.1021/om300070m
• 作为产物：
  描述：

  [(molybdenum)(hydride)(pentabenzylpentacyclodienyl)(CO)3] 、 triphenylmethylium tetrakis[3,5-bis(trifluoromethyl)phenyl]borate 以 二氯甲烷 为溶剂， 以75%的产率得到[Mo(CO)3(η5:η2-pentabenzylcyclopentadienyl)][B(3,5-C6H3(CF3)2)4]
  参考文献：
  名称：

  Hydride Abstraction from [MCp^Bz(CO)₃H] (M = Mo, W; Cp^Bz = C₅(CH₂Ph)₅): New Cationic Complexes Stabilized by η⁵:η²-C₅H₄:C₆H₅ Bonding of the Pentabenzylcyclopentadienyl Ligand

  摘要：

  Hydride abstraction from [MCpBz(CO)(3)H] (M = Mo, W; Cp8z = C-5(CH2Ph)(5)) using trityl cations led to [M{eta(5):eta(2)-C(5)Bz(4)CH(2)Ph}(CO)(3)]BArF (BArF = B(3,5-C6H3(CF3)(2))(4); M = Mo (3), W (4)) or [MCpBz(CO)(3)(FBF3)] (M = Mo (5), W (6)) depending on the trityl counterions. The stabilization of the acidic metal centers in 3 and 4 is made through the coordination of a C=C bond of one phenyl ring, generating ansa-bridged cyclopentadienyl phenyl carbonyl complexes. 5 and 6 are zwitterionic compounds stabilized by the coordination of the BF4 anion. An exchange process between coordinated and noncoordinated phenyl rings occurs in dichloromethane solutions of 3. VT NMR experiments gave the exchange rate at various temperatures and Delta G double dagger(298) = 10.1 +/- 0.2 kcal mol(-1). In 4 the phenyl bonding is static at room temperature, on the NMR time scale. Reactions of 3 and 4 with CO and H2O led to [MCpBz(CO)(4)]BArF (M = Mo (7), W (8)) and [MCpBz(CO)(3)(OH2)]BArF (M = Mo (11), W (12)). In CH2Cl2 solutions 3 and 4 convert slowly to 7 and 8, respectively. DFT calculations attest to the stability of 3 to H2O bonding and also show that the replacement of phenyl coordination by CO is a favorable process (Delta H = -13.8 kcal mol(-1)).

  DOI：

  10.1021/om300070m