N-1-[1-(2,6-diisopropylphenylimino)ethyl]-4,5,6-trihydropyrimidine | 1403678-41-0

• 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: N-1-[1-(2,6-diisopropylphenylimino)ethyl]-4,5,6-trihydropyrimidine
• 英文别名: 1-(5,6-dihydro-4H-pyrimidin-1-yl)-N-[2,6-di(propan-2-yl)phenyl]ethanimine
• CAS: 1403678-41-0
• 化学式: C₁₈H₂₇N₃
• 分子量: 285.432
• InChiKey: UXRBYAHQGNKOJI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  21
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  28
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  N-1-[1-(2,6-diisopropylphenylimino)ethyl]-4,5,6-trihydropyrimidine 、 N-(2,6-diisopropylphenyl)acetimidoyl bromide 以 四氢呋喃 为溶剂， 反应 1.0h， 以89%的产率得到N,N-1,3-bis[1-(2,6-diisopropylphenylimino)ethyl]-4,5,6-trihydropyridinium bromide
  参考文献：
  名称：

  铁（II）-铁配合物的磁性圆二色性和密度泛函理论研究：钳制的N-杂环碳烯部分的电子结构和键合效应的洞察力

  摘要：

  Iron complexes containing pincer ligands that incorporate N-heterocyclic carbene (NHC) moieties are of significant interest in organometallic catalysis in order to generate more oxidatively robust complexes that may exhibit novel catalytic properties. In order to define the effect that introducing NHC moieties into pincer ligands has on electronic structure and bonding in iron(II)-pincer complexes, MCD and DFT studies of ((iPr)CDA)FeBr2, ((PDI)-P-iPr)FeBr2, and ((CNC)-C-iPr)FeBr2 were performed. These studies quantify the electronic structures and bonding interactions as a function of pincer ligand variation. They also demonstrate that the observed ligand fields (and, hence, spin states) directly correlate to the increased Fe-C bonding and pincer-donating abilities that result from introducing NHC moieties into the pincer ligand. However, the net donor abilities of the pincers and the strength of the Fe-pincer interaction do not directly correlate to the number of NHC moieties present, but instead are determined to be due to differences in Fe-C and overall Fe-pincer bonding as a result of the position of the NHC moieties in the pincer ligand and the overall geometric constraints of the pincer architecture.

  DOI：

  10.1021/acs.organomet.6b00651
• 作为产物：
  描述：

  1,4,5,6-四氢吡啶 、 N-(2,6-diisopropylphenyl)acetimidoyl chloride 在 正丁基锂 作用下， 以 四氢呋喃 、 正己烷 为溶剂， 反应 2.33h， 以97%的产率得到N-1-[1-(2,6-diisopropylphenylimino)ethyl]-4,5,6-trihydropyrimidine
  参考文献：
  名称：

  合成和双表征（亚氨基）-N -杂环卡宾模拟到双（亚氨基）吡啶铁配合物

  摘要：

  已经合成了新的双（亚氨基）-N-杂环卡宾配体，并且已经分离和表征了相应的铁配合物。咪唑衍生的复合物仅表现出二齿结合模式，而4,5,6-三氢嘧啶基配体则采用类似于2,6-双（亚氨基）吡啶的三齿钳形构象。与类似的双（亚氨基）吡啶铁配合物相比，五坐标双（亚氨基）-N-杂环卡宾配合物中的键合显示出显着收缩的铁-配体键合距离。特别值得注意的是铁-卡宾碳键距离极短（1.812（2）Å）。除了展示绑定方面的差异外，

  DOI：

  10.1021/om300885d

文献信息

• Iron Tridentate Carbene Single Site Catalysts
  申请人：ExxonMobil Chemical Patents Inc.

  公开号：US20190144577A1

  公开（公告）日：2019-05-16

  The present disclosure provides iron-containing catalyst compounds having a carbene ligand. Catalyst compounds of the present disclosure can be asymmetric, having an electron donating side of the catalyst and an electron deficient side of the catalyst. In some embodiments, catalysts of the present disclosure provide catalyst productivity values of 500 gPgcat−1hr−1 or greater and polyolefins, such as polyethylene copolymers, having comonomer content of 8 wt % or greater, a g′ vis value of 0.95 or greater, internal unsaturation content greater than 0.2 unsaturations per 1,000 carbons, broad orthogonal composition distribution, an Mn of 20,000 g/mol or greater, an Mw of 200,000 g/mol or greater, and an Mz/Mw from 2 to 5 or greater.

  本公开提供具有卡宾配体的含铁催化剂化合物。本公开的催化剂化合物可以是不对称的，具有催化剂的电子给予侧和电子亏缺侧。在某些实施例中，本公开的催化剂提供500 gPgcat−1hr−1或更高的催化生产率值，以及聚烯烃，如共聚乙烯，其共聚物含量为8 wt %或更高，g′ vis值为0.95或更高，内部不饱和度大于每1,000个碳原子中的0.2个不饱和度，广泛的正交组成分布，Mn为20,000 g/mol或更高，Mw为200,000 g/mol或更高，且Mz/Mw为2至5或更高。
• Iron tridentate carbene single site catalysts
  申请人：ExxonMobil Chemical Patents Inc.

  公开号：US10927204B2

  公开（公告）日：2021-02-23

  The present disclosure provides iron-containing catalyst compounds having a carbene ligand. Catalyst compounds of the present disclosure can be asymmetric, having an electron donating side of the catalyst and an electron deficient side of the catalyst. In some embodiments, catalysts of the present disclosure provide catalyst productivity values of 500 gPgcat−1hr−1 or greater and polyolefins, such as polyethylene copolymers, having comonomer content of 8 wt % or greater, a g′ vis value of 0.95 or greater, internal unsaturation content greater than 0.2 unsaturations per 1,000 carbons, broad orthogonal composition distribution, an Mn of 20,000 g/mol or greater, an Mw of 200,000 g/mol or greater, and an Mz/Mw from 2 to 5 or greater.

  本公开提供了具有碳烯配体的含铁催化剂化合物。本公开的催化剂化合物可以是不对称的，具有催化剂的供电子侧和催化剂的缺电子侧。在某些实施例中，本公开的催化剂可提供 500 gPgcat-1hr-1 或更高的催化剂生产率值和聚烯烃，例如聚乙烯共聚物，其共聚单体含量为 8 wt % 或更高，g′粘度值为 0.95 或更高，内部不饱和含量大于 0.2 不饱和/1,000 个碳，广泛的正交成分分布，Mn 为 20,000 克/摩尔或更高，Mw 为 200,000 克/摩尔或更高，Mz/Mw 为 2 至 5 或更高。
• Mixed Catalyst Systems Containing Iron Tridentate Carbenes and Methods for Making Polymer Products Using Same
  申请人：ExxonMobil Chemical Patents Inc.

  公开号：US20190308181A1

  公开（公告）日：2019-10-10

  Disclosed herein are mixed catalyst systems including iron-containing catalyst compounds having a carbene ligand and another catalyst compound, as well as at least one activator. The iron-containing catalyst compounds can be asymmetric, while the other catalyst compound can be symmetric. In some embodiments, the other catalyst compound can be an iron-containing catalyst with a bisiminopyridyl ligand, which does not typically incorporate comonomers in copolymer synthesis. Processes for production of an ethylene alpha-olefin copolymers using these mixed catalyst systems are also disclosed. Ethylene-alpha-olefin copolymers so formed can have at least a portion of their alpha-olefin comonomer distribution increasing with increasing molecular weight, indication orthogonal compositional distribution.