Mo(CO)2(PCy3)(Cp)(BF4) | 220206-23-5

• 英文名称: Mo(CO)2(PCy3)(Cp)(BF4)
• 英文别名: cis-Cp(CO)2(PCy3)MoFBF3
• CAS: 220206-23-5；298214-45-6；219968-59-9
• 化学式: C₂₅H₃₈BF₄MoO₂P
• 分子量: 584.294
• InChiKey: BQLGSWNNZMQKOM-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

• 作为产物：
  描述：

  trans-HMo(CO)2(PCy3)(Cp) 、 trityl tetrafluoroborate 以 二氯甲烷 为溶剂， 以85%的产率得到Mo(CO)2(PCy3)(Cp)(BF4)
  参考文献：
  名称：

  过渡金属氢化物的氢化物转移反应：金属羰基氢化物的动氢

  摘要：

  从中性过渡金属氢化物 (MH) 到 Ph3C+BF4- 的氢化物转移得到 M-FBF3 和 Ph3CH。速率定律 -d[Ph3C+BF4-]/dt = k[Ph3C+BF4-][MH] 是根据使用停流方法的动力学测量建立的。在 25 °C 的 CH2Cl2 溶液中测定的二阶速率常数范围从 kH− = 7.2 × 10-1 M-1 s-1 到 kH− = 4.6 × 106 M-1 s-1。增加动力学水合度的顺序是 (C5H4CO2Me)(CO)3WH < (CO)5MnH < Cp*(CO)3CrH < Cp(CO)3WH < HSiEt3 < cis-(CO)4(PCy3)MnH < cis-(CO) )4(PPh3)MnH < (C5H4Me)(CO)3WH < Cp(CO)3MoH < Cp*(CO)3WH < (茚基)(CO)3WH < (CO)5ReH < Cp*(CO)3MoH

  DOI：

  10.1021/ja9820036

文献信息

• Kinetic hydricity of transition-metal hydrides toward trityl cation
  作者：Tan-Yun Cheng、R. Morris Bullock

  DOI：10.1021/om00009a001

  日期：1995.9

  The kinetics of hydride transfer from a series of metal hydrides (MH) to Ph(3)C(+)BF(4)(-) (producing Ph(3)-CH and M- - -FBF3) have bean studied by stopped-flow methods in CH2Cl2 solution. Second-order rate constants at 25 degrees C span 5 orders of magnitude in kinetic hydricity, ranging from k = 5.0 x 10(1) M(-1) s(-1) for HMn-(CO)(5) to k = 4.6 x 10(6) M(-1) s(-1) for trans-HMo(CO)(2)-(PMe(3))Cp.
• Structural and computational studies of Cp(CO)2(PCy3)MoFBF3, a complex with a bound ligand
  作者：Tan-Yun Cheng、David J. Szalda、James A. Franz、R. Morris Bullock

  DOI：10.1016/j.ica.2009.02.028

  日期：2010.2

  Hydride transfer from Cp(CO)(2)(PCy3)MoH to Ph3C+BF4- gives Cp(CO)(2)(PCy3)MoFBF3, and the crystal structure of this complex was determined. In the weakly bound FBF3 ligand, the B-F(bridging) bond length is 1.475(8) angstrom, which is 0.15 angstrom longer than the average length of the three B-F(terminal) bonds. The PCy3 and FBF3 ligands are cis to each other in the four-legged piano stool structure. Electronic structure (DFT) calculations predict the trans isomer of Cp(CO)(2)(PCy3)MoFBF3 to be 9.5 kcal/mol (in Delta G(g)degrees(,298)) less stable than the cis isomer that was crystallographically characterized. Hydride transfer from Cp(CO)(2)(PCy3)MoH to Ph3C+BAr4'-[Ar'-3,5 - bis(trifluoromethyl)phenyl] in CH2Cl2 solvent produces Cp(CO)(2()PCy3)Mo(ClCH2Cl)](+)[BAr4'](-), in which CH2Cl2 is coordinated to the metal. (C) 2009 Elsevier B.V. All rights reserved.