Mo2(O-cyclohexyl)6 | 133670-72-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: Mo2(O-cyclohexyl)6
• CAS: 133670-72-1
• 化学式: C₃₆H₆₆Mo₂O₆
• 分子量: 786.796
• InChiKey: UKMOQMAMOPPMRM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.79
• 重原子数：
  44.0
• 可旋转键数：
  6.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  55.38
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  Mo2(O-cyclohexyl)6 、 2,4,6-Trimethylbenzeneselenol 以 甲苯 为溶剂， 以33%的产率得到
  参考文献：
  名称：

  Preparation and characterization of M2(SeAr′)6 and mixed ligand M2(OR)2(SeAr′)4 species (M = Mo, W)

  摘要：

  Toluene solutions of M2(NMe2)6 (M = Mo, W) react with mesitylene selenol (Ar'SeH) to give M2(SeAr')6 complexes. Mo2(OR)6 (R = (t)Bu) react with excess (> 6 fold) Ar'SeH to give Mo2(SeAr')6, whilst W2(OR)6(py)2 (OR)6(py)2 (R = (i)Pr, CH2(t)Bu) react with excess (> 6 fold) Ar'SeH to give W2(OR)2(SeAr')4. Reaction of mo2(OPR(i)6 with ar' SeH produces Mo2(OPR(i))2(SeAr`)4 which crystallizes in two different space groups. These arene-selenato complexes are air-stable and insoluble in common organic solvents. X-ray crystallographic studies revealed that the Mo2(SeAr')6 and W2(SeAr')6 compounds are isostructural in the solid state and adopt ethane-like staggered configurations with the following important structural parameters, M-M (W-W/Mo-Mo) 2.3000(11)/2.2175(13) angstrom, M-Se 2.430 (av.)/2.440 (av.) angstrom, M-M-Se 97.0-degrees (av.)degrees. In the solid state W2(O(i)Pr)2(SeAr')4 adopts the anti-configuration with crystallographically imposed C(i) symmetry and W-W 2.3077(7) angstrom, W-Se 2.435 (av.) angstrom, W-O 1.858(6) angstrom; W-W-Se 100.27(3)-degrees, 93.8(3)-degrees and W-W-O 108.41(17)-degrees. Mo2(OPr(i))2(SeAr')4 crystallizes in both P1bar and A2/a space groups in which the molecules are isostructural with each other and the tungsten analogue. Important bond lengths and angles are Mo-Mo 2.180(24) angstrom, Mo-Se 2.432(av.) angstrom, Mo-O 1.872(9) angstrom, Mo-Mo-Se 99.39(9)-degrees, 94.71(8)-degrees, Mo-Mo-O-107.55(28)-degrees.

  DOI：

  10.1016/s0277-5387(00)84205-9
• 作为产物：
  描述：

  、 环己醇 以 not given 为溶剂， 生成 Mo2(O-cyclohexyl)6 、
  参考文献：
  名称：

  Chisholm, Malcolm H.; Folting, Kirsten; Huffman, John C., Inorganic Chemistry, 1993, vol. 32, # 17, p. 3771 - 3780

  摘要：

  DOI：

文献信息

• Activation of C–H bonds mediated by MoMo moieties in heterobimetallic Zn/O/Moclusters
  作者：Jian-Gong Ma、Yilmaz Aksu、Laurence J. Gregoriades、Joachim Sauer、Matthias Driess

  DOI：10.1039/b917585g

  日期：——

  Heterobimetallic drive and cooperativity lead to a striking scenario for C–H bond activation and heteroaggregation involving MoIII dimers. Reaction of (RO)3MoMo(OR)3 with molar excess of ZnMe2 at–78 °C affords the novel mixed Zn, Mo oxo clusters [Mo2(MeZn)6(μ2-Me)(μ3-CH2)2(OR)7] 1 (R = neopentyl) and 2 (R = cyclohexyl) preserving the MoMo triple bond, while the same reaction performed at ambient temperature

  异双金属驱动和协同作用导致C–H键活化和杂聚的惊人情景，涉及 莫三世二聚体。的反应（RO）3 Mo Mo（OR）3 摩尔过量 ZnMe 2 在–78°C时可得到新颖的混合物 锌， 莫氧簇[沫2（MeZn）6（μ 2 -Me）（μ 3 -CH 2）2（OR）7 ] 1（R =新戊基）和2（R =环己基）保留沫莫三键，而在环境温度下进行相同的反应产生了相关的簇[沫2（MeZn）6（μ 2 -CH 2）（μ 3 -CH 2）2（OR）6 ] 3。这些配合物代表了异双金属的第一个例子的Mo的Mo 甲基和亚甲基桥连和复杂的C–的配合物水→钼 互动以及五坐标 碳。配合物1-3通过元素分析，多核NMR和单晶X射线衍射分析进行了表征。
• Experimental and Computational Studies of the Metal−Metal Stretching Vibration in X₃M⋮MX₃ Compounds (X = Alkoxide, Alkyl, Amide)
  作者：Thomas M. Gilbert、John C. Littrell、Chad E. Talley、Michael A. Vance、Richard F. Dallinger、Robin D. Rogers

  DOI：10.1021/ic030246f

  日期：2004.3.1

  Raman spectra of a number of triply bonded M2X6 (M = Mo, W; X = alkoxide, alkyl) compounds have been obtained. Several exhibit a band assignable to the metal-metal stretching vibration nu(Mequivalent toM). This band was not identified in earlier studies of the M-2(NMe2)(6) compounds. We have attempted to correlate the Raman vibrational data with structural data from single-crystal X-ray diffraction studies. Diffraction studies of the M-2(O-1-4-pentyl[2.2.2]bicyclooctyl)(6) species show a crowded environment around the dimetal core, but the M-M-O angles differ substantially from 900. Thus, this angle does not solely determine the extent to which the metal-metal and ligand-based vibrational modes couple and, in turn, our ability to observe nu(Mequivalent toM). Computational studies of model systems confirm the assignment of the band as being nu(Mequivalent toM), although the predicted vibrational energies are consistently too high by ca. 7%. The computational results suggest that a nu(Mequivalent toM) band may be present in the published spectra of the M-2(NMe2)(6) pair.