4,5-bis(2,6-dimesitylanilino)-2,7-di-tert-butyl-9,9-dimethylxanthene | 1446716-95-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 4,5-bis(2,6-dimesitylanilino)-2,7-di-tert-butyl-9,9-dimethylxanthene
• 英文别名: 4-N,5-N-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-2,7-ditert-butyl-9,9-dimethylxanthene-4,5-diamine
• CAS: 1446716-95-5
• 化学式: C₇₁H₈₀N₂O
• 分子量: 977.429
• InChiKey: AVADXYBOKYTEOI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  21.6
• 重原子数：
  74
• 可旋转键数：
  10
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  33.3
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  4,5-bis(2,6-dimesitylanilino)-2,7-di-tert-butyl-9,9-dimethylxanthene 、 potassium hydride 以 氘代甲苯 、 mineral oil 为溶剂， 反应 120.0h， 生成
  参考文献：
  名称：

  刚性疏水口袋中的钾-烷烃相互作用

  摘要：

  一个非问题：已经制备了一种非常刚性且空间受限的非给体配体的钾配合物，其固态结构（见图）具有很短的钾-烷烃距离。DFT计算强调了烷烃与周围配体骨架之间相互作用所支持的静电阳离子诱导的偶极钾-烷烃相互作用。

  DOI：

  10.1002/anie.201207962
• 作为产物：
  描述：

  2,6-dimesitylaniline 、 4,5-二溴-2,7-二叔丁基-9,9-二甲基呫吨 在 palladium diacetate 、 双(2-二苯基磷苯基)醚 、 sodium t-butanolate 作用下， 以 甲苯 为溶剂， 反应 72.0h， 以66%的产率得到4,5-bis(2,6-dimesitylanilino)-2,7-di-tert-butyl-9,9-dimethylxanthene
  参考文献：
  名称：

  刚性疏水口袋中的钾-烷烃相互作用

  摘要：

  一个非问题：已经制备了一种非常刚性且空间受限的非给体配体的钾配合物，其固态结构（见图）具有很短的钾-烷烃距离。DFT计算强调了烷烃与周围配体骨架之间相互作用所支持的静电阳离子诱导的偶极钾-烷烃相互作用。

  DOI：

  10.1002/anie.201207962

文献信息

• Rigid non-cyclopentadienyl group 4 transition metal and rare earth metal catalysts for olefin polymerization
  申请人：McMaster University

  公开号：US11214636B2

  公开（公告）日：2022-01-04

  The present application provides a catalyst component for alkene polymerization. The catalyst component contains: (a) a group 4 transition metal or rare earth metal, (b) a rigid non-cyclopentadienyl ligand with a tricyclic backbone composed of three ortho-fused 6-membered rings in a linear arrangement (as is the case in xanthene), with or without additional fused rings; the tricyclic backbone contains at least one donor atom within the central ring (as is the case for xanthene, oxanthrene, or acridan); furthermore, donor atoms/groups or aryl rings are attached directly (i.e. via the donor atom in the case of donor groups) to both of the bondable carbon atoms adjacent to at least one of the donor atoms within the central ring (e.g. xanthene with two donor groups, or two aryl rings, or one donor group and one aryl ring adjacent to oxygen), and (c) two or more activatable ligands, such as chloro, alkyl, aryl, allyl or hydride ligands, attached to the central metal if the complex is neutral or anionic, or one or more activatable ligand if the complex is monocationic or dicationic. The rigid non-cyclopentadienyl ligand has a charge of 0, 1- or 2- (considering all donor atoms of the ligand to have an octet of valence electrons). The catalyst component is optionally combined with an activator, typically for the purpose of generating a highly active monocationic or dicationic polymerization catalyst, and the catalyst and/or catalyst components may be in solution, precipitated from solution, or optionally carried on a support.

  本申请提供了一种用于烯烃聚合的催化剂组分。催化剂组分包含(a) 第 4 族过渡金属或稀土金属，(b) 具有三环骨架的刚性非环戊二烯配体，三环骨架由三个呈线性排列的正交融合 6 元环组成（如呫吨），可有或无附加的融合环；三环骨架的中心环内至少含有一个供体原子（如氧杂蒽、氧杂蒽或吖啶）；此外，供体原子/基团或芳基环是直接连接的（即：......）。e.此外，供体原子/基团或芳基环直接（即在供体基团的情况下通过供体原子）连接到与中心环内至少一个供体原子相邻的两个可键合碳原子上（如(c) 两个或多个可活化配体，如氯、烷基、芳基、烯丙基或氢化物配体，如果络合物为中性或阴离子络合物，则连接到中心金属上；如果络合物为一价或二价络合物，则连接到一个或多个可活化配体上。刚性非环戊二烯配体的电荷量为 0、1- 或 2-（考虑到配体的所有供体原子都具有八价电子）。催化剂组分可选择性地与活化剂结合，通常是为了生成高活性的一元或二元聚合催化剂，催化剂和/或催化剂组分可以是溶液、从溶液中析出或可选择性地载于载体上。
• RIGID NON-CYCLOPENTADIENYL GROUP 4 TRANSITION METAL AND RARE EARTH METAL CATALYSTS FOR OLEFIN POLYMERIZATION
  申请人：McMaster University

  公开号：US20200308322A1

  公开（公告）日：2020-10-01

  The present application provides a catalyst component for alkene polymerization. The catalyst component contains: (a) a group 4 transition metal or rare earth metal, (b) a rigid non-cyclopentadienyl ligand with a tricyclic backbone composed of three ortho-fused 6-membered rings in a linear arrangement (as is the case in xanthene), with or without additional fused rings; the tricyclic backbone contains at least one donor atom within the central ring (as is the case for xanthene, oxanthrene, or acridan); furthermore, donor atoms/groups or aryl rings are attached directly (i.e. via the donor atom in the case of donor groups) to both of the bondable carbon atoms adjacent to at least one of the donor atoms within the central ring (e.g. xanthene with two donor groups, or two aryl rings, or one donor group and one aryl ring adjacent to oxygen), and (c) two or more activatable ligands, such as chloro, alkyl, aryl, allyl or hydride ligands, attached to the central metal if the complex is neutral or anionic, or one or more activatable ligand if the complex is monocationic or dicationic. The rigid non-cyclopentadienyl ligand has a charge of 0, 1- or 2- (considering all donor atoms of the ligand to have an octet of valence electrons). The catalyst component is optionally combined with an activator, typically for the purpose of generating a highly active monocationic or dicationic polymerization catalyst, and the catalyst and/or catalyst components may be in solution, precipitated from solution, or optionally carried on a support.
• Potassium-Alkane Interactions within a Rigid Hydrophobic Pocket
  作者：Nicholas R. Andreychuk、David J. H. Emslie

  DOI：10.1002/anie.201207962

  日期：2013.2.4

  A NON‐issue: Potassium complexes of an extremely rigid and sterically encumbered NON‐donor ligand have been prepared, and the solid‐state structures (see figure) feature remarkably short potassium–alkane distances. DFT calculations highlight the presence of an electrostatic cation‐induced dipole potassium–alkane interaction supported by interactions between the alkane and the surrounding ligand framework

  一个非问题：已经制备了一种非常刚性且空间受限的非给体配体的钾配合物，其固态结构（见图）具有很短的钾-烷烃距离。DFT计算强调了烷烃与周围配体骨架之间相互作用所支持的静电阳离子诱导的偶极钾-烷烃相互作用。