(2,6-diisopropylphenoxy)2Cl(tantalum)(η2-(N,C)-2,4,6-tri-tert-butylpyridine) | 125950-53-0

• 英文名称: (2,6-diisopropylphenoxy)2Cl(tantalum)(η2-(N,C)-2,4,6-tri-tert-butylpyridine)
• 英文别名: [η(2)(N,C)-2,4,6-NC5Bu(t)3H2]Ta(OC6H3Pr(i)2)2Cl；[η(2)(N,C)-NC5tBu3H2]Ta(O(2,6-C6H3iPr2))2Cl
• CAS: 125950-53-0
• 化学式: C₄₁H₆₃ClNO₂Ta
• 分子量: 818.358
• InChiKey: CVGGSRBYSPQZBX-UHFFFAOYSA-K

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：

  (2,6-diisopropylphenoxy)2Cl(tantalum)(η2-(N,C)-2,4,6-tri-tert-butylpyridine) 以 四氢呋喃 、 苯 为溶剂， 生成
  参考文献：
  名称：

  Gray, Steven D.; Weller, Keith J.; Brack, Michael A., Journal of the American Chemical Society, 1995, vol. 117, # 43, p. 10678 - 10693

  摘要：

  DOI：
• 作为产物：
  描述：

  生成 (2,6-diisopropylphenoxy)2Cl(tantalum)(η2-(N,C)-2,4,6-tri-tert-butylpyridine)
  参考文献：
  名称：

  Strickler, Jamie R.; Bruck, Michael A.; Wigley, David E., Journal of the American Chemical Society, 1990, vol. 112, # 7, p. 2814 - 2816

  摘要：

  DOI：

文献信息

• Homogeneous models for hydrodenitrogenation catalysis
  作者：Keith J. Weller、Peter A. Fox、Steven D. Gray、David E. Wigley

  DOI：10.1016/s0277-5387(96)00610-9

  日期：1997.1

  Hydrodenitrogenation (HDN) catalysis is the process of removing nitrogen from petroleum feedstocks in the form of NH3 to provide more processable and environmentally compatible liquid fuels. In practice, HDN is carried out simultaneously with other catalytic hydrotreating reactions such as hydrodesulfurization (HDS), yet HDN is significantly less well-studied than HDS. This contribution provides an overview of the heterogeneous HDN process, then outlines various homogeneous models for hydrodenitrogenation catalysis including binding modes of HDN substrates, catalytic hydrogenation processes and recent C--N bond cleavage reactions of nitrogen heterocycles. Emphasis is placed on aryloxide and alkoxide complexes of the early metals that afford some of the best homogeneous models for hydrodenitrogenation catalysis to date. (C) 1997 Elsevier Science Ltd.
• Gray, Steven D.; Smith, David F.; Bruck, Michael A., Journal of the American Chemical Society, 1992, vol. 114, # 13, p. 5462 - 5463
  作者：Gray, Steven D.、Smith, David F.、Bruck, Michael A.、Wigley, David E.

  DOI：——

  日期：——
• Weller, Keith J.; Gray, Steven D.; Briggs, Paula M., Organometallics, 1995, vol. 14, # 12, p. 5588 - 5597
  作者：Weller, Keith J.、Gray, Steven D.、Briggs, Paula M.、Wigley, David E.

  DOI：——

  日期：——
• Smith, David P.; Strickler, Jamie R.; Gray, Steven D., Organometallics, 1992, vol. 11, # 3, p. 1275 - 1288
  作者：Smith, David P.、Strickler, Jamie R.、Gray, Steven D.、Bruck, Michael A.、Holmes, Renee S.、Wigley, David E.

  DOI：——

  日期：——
• Structural Models for the Substrate−Catalyst Adduct in Hydrodenitrogenation Catalysis:  Oxygen vs Sulfur Ligation
  作者：Peter A. Fox、Michael A. Bruck、Steven D. Gray、Nadine E. Gruhn、Carina Grittini、David E. Wigley

  DOI：10.1021/om970559g

  日期：1998.6.1

  A comparison between models for the substrate-catalyst adduct in hydrodenitrogenation (HDN) catalysis is made with respect to oxygen vs sulfur ancillary ligands. Reacting [eta(2)(N,C)(NC5Bu3H2]Ta)-Bu-t(OAr)(2)Cl (1, Ar = 2,6-(C6H3Pr2)-Pr-i) With (KOBu)-Bu-t affords orange crystals of the alkoxide [eta(2)(N, C)-(NC5Bu3H2)-Bu-t]Ta(OAr)(2)((OBu)-Bu-t) (2), while 1 and (LiSBu)-Bu-t react to form the red thiolate analogue [eta(2)(N, C)-(NC5Bu3H2)-Bu-t]Ta(OAr)(2)((SBu)-Bu-t) (3). Structural studies of both complexes 2 and 3 are reported and compared with other eta 62(N,C)-(NC5Bu3H2)-Bu-t derivatives. A trace of the bromide complex [eta(2)(N, C)-(NC5Bu3H2)-Bu-t]Ta(OAr)(2)Br (4) is isolated from reacting [eta(2)(N, C)-(NC5Bu3H2)-Bu-t]Ta(OAr)(2)Cl (1) with EtMgBr in THF/Et2O solution and is also structurally characterized for comparison. Complexes 2-4 reveal a severe interruption of aromaticity within the heterocycle, different rotational preferences of the pyridine NC5 plane with respect to the Ta(OAr)(2)X moiety, and various aryloxide ligand structural differences. From this comparison, arguments will be presented that support the ancillary ligand cc-donor ability decreasing as (OBu)-Bu-t > OAr > (SBu)-Bu-t > Cl approximate to Br > Et, although evidence suggests that the (SBu)-Bu-t ligand is a better sigma + pi donor overall than OAr or (OBu)-Bu-t.