N-(2,3,5,6-tetramethylbenzyl)imidazoline | 1202027-85-7

• 分子结构分类: 有机化合物 - 苯类化合物
• 英文名称: N-(2,3,5,6-tetramethylbenzyl)imidazoline
• 英文别名: N-2,3,5,6-tetramethylbenzylimidazoline；2,3,5,6-Tetramethylbenzylimidazoline；1-[(2,3,5,6-tetramethylphenyl)methyl]-4,5-dihydroimidazole
• CAS: 1202027-85-7
• 化学式: C₁₄H₂₀N₂
• 分子量: 216.326
• InChiKey: VDXIZBRKXISWBF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  15.6
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  六羰基钨 、 N-(2,3,5,6-tetramethylbenzyl)imidazoline 以 甲苯 为溶剂， 反应 24.0h， 生成 bis-(N-2,3,5,6-tetramethylbenzylimidazoline)tetracarbonyltungsten
  参考文献：
  名称：

  A theoretical insight for solvent effect on myoglobin assay of W(CO)4L2 type novel complexes with DFT/TDDFT

  摘要：

  Novel tetracarbonyl complexes of type W(CO)(4)L-2 (L: 4-chlorobenzylimidazoline; 4-methylbenzylimidazoline; 3,5-dimethylbenzylimidazoline; 2,4,6-trimethylbenzylimidazoline; 2,3,5,6-tetramethylbenzylimidazoline) were synthesized. Then newly synthesized novel compounds were characterized by IR, H-1 NMR, C-13 NMR and LC-MS. The characterizations of two of the complexes have also been confirmed with single crystal X-Ray diffraction and OFT optimization results of these complexes have been compared with single crystal results. We have investigated the solvent effect on the structure and metal-to-ligand charge transfer (MLCT) transitions with OFT/TDDFT calculations with ORCA package program with BP86 functional. (C) 2016 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2016.07.002
• 作为产物：
  描述：

  N'-[(2,3,5,6-tetramethylphenyl)methyl]ethane-1,2-diamine 、 N,N-二甲基甲酰胺二甲基缩醛 以1.66 g的产率得到N-(2,3,5,6-tetramethylbenzyl)imidazoline
  参考文献：
  名称：

  在带有咪唑啉和苯并咪唑配体的半夹心钌 (II) 配合物存在下酮的转移氢化

  摘要：

  本文探讨了使用咪唑啉和苯并咪唑衍生物作为有趣的配体的可能性，因为它们结构简单、容易获得、价格低廉，并且可以轻松地将各种取代基引入其结构中。因此，合成并表征了 N 取代的咪唑啉和苯并咪唑配体及其新的钌配合物 [RuCl2(η-p-伞花烃)(L)]（L = N-取代的咪唑啉/苯并咪唑）。研究了新配合物对酮类转移加氢反应的催化性能。此外，还以良好的收率获得了相应的仲醇。

  DOI：

  10.3998/ark.5550190.p008.759

文献信息

• Synthesis, Characterization and Catalytic Activity of New N‐Heterocyclic Bis(carbene)ruthenium Complexes
  作者：İsmail Özdemir、Serpil Demir、Nevin Gürbüz、Bekir Çetinkaya、Loïc Toupet、Christian Bruneau、Pierre H. Dixneuf

  DOI：10.1002/ejic.200801189

  日期：2009.5

  RuCl2(PPh3)[bis(imidazolidin-2-ylidene)] complexes (2a–d). Under similar conditions, [RuCl2(p-cymene)]2 leads to the ruthenium complex 3 containing a tridentate η6-arene-dicarbene ligand. All synthesized compounds were characterized byelemental analysis and NMR spectroscopy, and the molecular structures of 2a, 2b and 3 were determined by X-ray crystallography. The catalytic activity of RuCl2(PPh3)[bis(imi

  RuCl2(PPh3)3 与 tBuOK 去质子化的邻二甲苯基-双（N-咪唑啉）盐 1a-d 反应生成 RuCl2（PPh3）[双（咪唑啉-2-亚基）] 配合物（2a-d）。在类似条件下，[RuCl2(p-cymene)]2 生成含有三齿 η6-芳烃-二碳烯配体的钌配合物 3。所有合成的化合物均通过元素分析和核磁共振光谱表征，2a、2b和3的分子结构由X射线晶体学确定。RuCl2(PPh3)[双(咪唑啉-2-亚基)]配合物2a-b的催化活性在2-苯基吡啶与氯苯衍生物的直接芳基化反应中进行评估。(© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2009)
• Synthesis and catalytic properties of novel ruthenium N-heterocyclic-carbene complexes
  作者：Serpil Demir、Ismail Özdemir、Bekir Çetinkaya

  DOI：10.1016/j.jorganchem.2009.08.030

  日期：2009.12

  The reaction of [RuCl2(p-cymene)](2) with 1,3-dialkylimidazolinium salts 1a-f in the presence of a small excess of cesium carbonate yields chelated eta(6)-arene, eta(1)-carbene ruthenium complexes 2a-f. All synthesised compounds were characterized by elemental analysis, NMR spectroscopy. The catalytic activity of RuCl2(eta(6)-arene, eta(1)-imidazolinylidene) complexes 2a-f was evaluated in the direct arylation of 2-phenylpyridine with chlorobenzene derivatives. (C) 2009 Elsevier B. V. All rights reserved.