Cr(CO)3{P(C6H11)3}2 | 114595-36-7

• 英文名称: Cr(CO)3{P(C6H11)3}2
• CAS: 114595-36-7
• 化学式: C₃₉H₆₆CrO₃P₂
• 分子量: 696.895
• InChiKey: YJUZMWFVHFQWFU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为反应物：
  描述：

  Cr(CO)3{P(C6H11)3}2 在 氢气 作用下， 以 甲苯 为溶剂， 生成
  参考文献：
  名称：

  Synthesis of (PCy3)2Cr(CO)3 and its reactions with hydrogen, nitrogen, and other ligands

  摘要：

  DOI：

  10.1021/ja00221a055
• 作为产物：
  描述：

  以 1,2,5-trimethyl-benzene 为溶剂， 生成 Cr(CO)3{P(C6H11)3}2
  参考文献：
  名称：

  Eckert, Juergen; Kubas, Gregory J.; White, Inorganic Chemistry, 1992, vol. 31, # 9, p. 1550 - 1551

  摘要：

  DOI：

文献信息

• First Bis(σ)‐borane Complexes of Group 6 Transition Metals: Experimental and Theoretical Studies
  作者：Carsten Lenczyk、Dipak Kumar Roy、Bijoy Ghosh、Johannes Schwarzmann、Ashwini K. Phukan、Holger Braunschweig

  DOI：10.1002/chem.201901075

  日期：2019.6.26

  A series of bis(σ)‐borane complexes of Group 6 transition metals were prepared by direct dihydroborane coordination to the metal center. Reaction of [M(CO)3(PCy3)2] and two dihydroboranes [DurBH2] and [(Me3Si)2NBH2] (Dur=2,3,5,6‐Me4C6H) yielded bis(σ)‐borane complexes fac‐[M(CO)3(PCy3)η2‐(H2BR)}] (R=Dur; 1: M=Cr, 2: M=W; R=N(SiMe3)2; 3: M=Cr, 4: M=W). In the case of molybdenum, we have isolated an

  通过直接将二氢硼烷配位到金属中心制备了一系列第6组过渡金属的双（σ）-硼烷络合物。[M（CO）3（PCy 3）2 ]与两种二氢硼烷[DurBH 2 ]和[（Me 3 Si）2 NBH 2 ]（Dur = 2,3,5,6-Me 4 C 6 H）反应生成双（σ） -硼烷络合物FAC - [M（CO）3（PCY 3）η 2 - （H 2 BR）}]（R = DUR; 1：M =的Cr，2：M = W; R = N （SiMe 3）2；3：M = Cr，4：M ＝ W）。在钼的情况下，我们已经分离芳烃配合物（5）与[DurBH 2 ]其中DUR组充当η 6结合的配体，并用[（ME 3 Si）的2 NBH 2 ]类似的双（ σ） -硼烷复合物分离，顺式，反式- [沫（CO）2（PCY 3）2 η 2 - （H 2 BN（森达3）2 }]（6），辅助配体的模式不同。通过多核NMR光谱，质谱，X射线
• Gonzalez, Alberto A.; Hoff, Carl D., Inorganic Chemistry, 1989, vol. 28, # 23, p. 4295 - 4297
  作者：Gonzalez, Alberto A.、Hoff, Carl D.

  DOI：——

  日期：——
• Millar, John M.; Kastrup, Rodney V.; Melchior, Michael T., Journal of the American Chemical Society, 1990, vol. 112, # 26, p. 9643 - 9645
  作者：Millar, John M.、Kastrup, Rodney V.、Melchior, Michael T.、Horváth, István T.、Hoff, Carl D.、Crabtree, Robert H.

  DOI：——

  日期：——
• Why Does D₂ Bind Better Than H₂? A Theoretical and Experimental Study of the Equilibrium Isotope Effect on H₂ Binding in a M(η²-H₂) Complex. Normal Coordinate Analysis of W(CO)₃(PCy₃)₂(η²-H₂)
  作者：Bruce R. Bender、Gregory J. Kubas、Llewellyn H. Jones、Basil I. Swanson、Juergen Eckert、Kenneth B. Capps、Carl D. Hoff

  DOI：10.1021/ja971009c

  日期：1997.10.1

  Vibrational data (IR, Raman and inelastic neutron scattering) and a supporting normal coordinate analysis for the complex trans-W(CO)(3)(PCy3)(2)(eta(2)-H-2) (1) and its HD and D-2 isotopomers are reported. The vibrational data and force constants support the well-established eta(2)-bonding mode for the H-2 ligand and provide unambiguous assignments for all metal-hydrogen stretching and bending frequencies. The force constant for the HH stretch, 1.3 mdyn/Angstrom, is less than one-fourth the value in free H-2 and is similar to that for the WH stretch, indicating that weakening of the H-H bond and formation of W-H bonds are well along the reaction coordinate to oxidative addition. The equilibrium isotope effect (EIE) for the reversible binding of dihydrogen (H-2) and dideuterium (D-2) to 1 and 1-d(2) has been calculated from measured vibrational frequencies for 1 and 1-d(2). The-calculated EIE is ''inverse'' (1-d(2) binds D-2 better than 1 binds H-2), With K-H/K-D = 0.78 at 300 K. The EIE calculated from vibrational frequencies may be resolved into a large normal mass and moment of inertia factor (MMI = 5.77), an inverse vibrational excitation factor (EXC=0.67), and an inverse zero-point energy factor (ZPE=0.20), where EIE = MMI x EXC x ZPE. An analysis of the zero-point energy components of the EIE shows that the large decrease in the HH stretching frequency (force constant) predicts a large normal EIE but that zero-point energies from five new vibrational modes (which originate from translational and rotational degrees of freedom from hydrogen) offset the change in zero-point energy from the H-2(D-2) stretch. The calculated EIE is compared to experimental data obtained for the binding of H-2 or D-2 to Cr(CO)(3)(PCy3)(2) over the temperature range 12-36 degrees C in THF solution. For the binding of H-2 Delta H=-6.8+/-0.5 kcal mol(-1) and Delta S=-24.7+/-2.0 cal mol(-1) deg(-1); for D-2 Delta H=-8.6+/-0.5 kcal/mol and Delta S=-30.0+/-2.0 cal/(mol deg). The EIE at 22 degrees C has a value of K-H/K-D=0.65+/-0.15. Comparison of the equilibrium constants for displacement of N-2 by H-2 or D-2 in the complex W(CO)(3)(PCy3)(2)(N-2) in THF yielded a value of K-H/K-D=0.70+/-0.15 at 22 degrees C.
• Zhang, Kai; Gonzalez, Alberto A.; Mukerjee, Shakti L., Journal of the American Chemical Society, <hi>1991</hi>, vol. 113, # 24, p. 9170 - 9176
  作者：Zhang, Kai、Gonzalez, Alberto A.、Mukerjee, Shakti L.、Chou, Shou-Jiau、Hoff, Carl D.、Kubat-Martin, Kimberly A.、Barnhart, David、Kubas, Gregory J.

  DOI：——

  日期：——