Bis(1-isopropyl-4-tert-butylimidazol-2-yl)ketone | 351866-08-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: Bis(1-isopropyl-4-tert-butylimidazol-2-yl)ketone
• 英文别名: (1-isopropyl-4-tert-butylimidazolyl)2CO；Bis(4-tert-butyl-1-propan-2-ylimidazol-2-yl)methanone
• CAS: 351866-08-5
• 化学式: C₂₁H₃₄N₄O
• 分子量: 358.527
• InChiKey: XPTTWIKBISYUTC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.9
• 重原子数：
  26
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  52.7
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  trichlorotris(tetrahydrofuran)chromium(III) 、 Bis(1-isopropyl-4-tert-butylimidazol-2-yl)ketone 以 四氢呋喃 为溶剂， 以88%的产率得到[CrCl2(μ-Cl)((1-isopropyl-4-tert-butylimidazolyl)2CO)]2
  参考文献：
  名称：

  Synthesis, characterisation and catalytic behaviour of a novel class of chromium(iii) and vanadium(iii) complexes containing bi- and tri-dentate imidazole chelating ligands: a comparative study

  摘要：

  The syntheses and characterisation of tri- and bi-dentate coordinated chromium(III) and vanadium(III) complexes of the general composition [MCl3(N<^>D<^>N)], [MCl3(N<^>N)](2) {M = Cr, (N<^>D<^>N) = (mim)(3)COCH3 2a [mim = 1-methylimidazolyl], (mim)(2)CHCH2PPh2 2b, (mim)(2) CHCH2C(O)But 2c, (tBupim)(3)P 2d [tBupim = 1-isopropyl-4-tert-butylimidazolyl], (N<^>N) = (mim)(2)CH2 3e, (mim)(2)CH2PPh2 3f, (mim)(2)CO 3g, (Bzmim)(2)CO 3h [Bzmim = 1-methybenzimidazolyl], (tBupim)(2)CO 3i, (mim)(2)C=NPh 3j; M = V: (N<^>D<^>N) = (mim)(3)COCH3 5a; (N<^>N) = (mim)(2)CO 5g}, [CrCl3(mim)(3)] 4k, and [CrCl3(MeTAM)](6) (MeTAM = 1-methyltriacetylmethane) is described. Crystallisation of 3g from CH3CN/Et2O gave the mononuclear complex [CrCl3{(mim)(2)CO}(CH3CN)] 3g'. The molecular structure of 3g' shows the chromium atom is quasi-octahedral, six-coordinate, the three coordinated chlorine atoms disposed mer in the coordination sphere. The electronic spectra of the chromium complexes exhibit d-d transitions typical of a pseudo-octahedral coordinated d(3) ion, falling into the region nu(1) 4A(2g) --> T-4(2g) 600-700 nm and nu(2) (4)A(2g) --> T-4(1g) (F) 430-470 nm, and 10Dq values between 14 400 and 16 700 cm(-1). In the presence of MMAO the complexes give active catalyst systems for the conversion of ethylene into 1-alkenes or polymers, with activities and selectivities depending on the electronic and steric factors of the ligand system and the metal centre, respectively.

  DOI：

  10.1039/b207248c
• 作为产物：
  描述：

  1-异丙基-4-(2-甲基-2-丙基)-1H-咪唑 、 碳酸二乙酯 在 正丁基锂 作用下， 以 四氢呋喃 、 正己烷 为溶剂， 反应 5.25h， 以15.5%的产率得到Bis(1-isopropyl-4-tert-butylimidazol-2-yl)ketone
  参考文献：
  名称：

  Bridged 1-Methylbisimidazoles as Building Blocks for Mixed Donor Bi- and Tridentate Chelating Ligands

  摘要：

  新型的双齿和三齿咪唑螯合配体，由不同供电子集组成，通过高效的一步或两步法被制备出来。酮基和亚甲基桥联的双咪唑1、2作为多功能起始材料，用于引入额外的供电子基团，从而使得在双咪唑配体框架内供电子集的变化变得容易。

  DOI：

  10.1055/s-2001-12351

文献信息

• Bridged 1-Methylbisimidazoles as Building Blocks for Mixed Donor Bi- and Tridentate Chelating Ligands
  作者：Nathalie Braussaud、Thomas Rüther、Kingsley J. Cavell、Brian W. Skelton、Allan H. White

  DOI：10.1055/s-2001-12351

  日期：——

  Novel bi- and tridentate imidazole chelate ligands consisting of varying donor sets were prepared using an efficient one- or two-step procedure. Keto- and methylene-bridged bisimidazoles 1, 2 served as versatile starting materials for the introduction of additional donor groups, thus allowing the facile variation of donor sets within a bisimidazole ligand framework.

  新型的双齿和三齿咪唑螯合配体，由不同供电子集组成，通过高效的一步或两步法被制备出来。酮基和亚甲基桥联的双咪唑1、2作为多功能起始材料，用于引入额外的供电子基团，从而使得在双咪唑配体框架内供电子集的变化变得容易。
• Synthesis, characterisation and catalytic behaviour of a novel class of chromium(<scp>iii</scp>) and vanadium(<scp>iii</scp>) complexes containing bi- and tri-dentate imidazole chelating ligands: a comparative study
  作者：Thomas Rüther、Kingsley J. Cavell、Nathalie C. Braussaud、Brian. W. Skelton、Allan H. White

  DOI：10.1039/b207248c

  日期：——

  The syntheses and characterisation of tri- and bi-dentate coordinated chromium(III) and vanadium(III) complexes of the general composition [MCl3(N<^>D<^>N)], [MCl3(N<^>N)](2) M = Cr, (N<^>D<^>N) = (mim)(3)COCH3 2a [mim = 1-methylimidazolyl], (mim)(2)CHCH2PPh2 2b, (mim)(2) CHCH2C(O)But 2c, (tBupim)(3)P 2d [tBupim = 1-isopropyl-4-tert-butylimidazolyl], (N<^>N) = (mim)(2)CH2 3e, (mim)(2)CH2PPh2 3f, (mim)(2)CO 3g, (Bzmim)(2)CO 3h [Bzmim = 1-methybenzimidazolyl], (tBupim)(2)CO 3i, (mim)(2)C=NPh 3j; M = V: (N<^>D<^>N) = (mim)(3)COCH3 5a; (N<^>N) = (mim)(2)CO 5g}, [CrCl3(mim)(3)] 4k, and [CrCl3(MeTAM)](6) (MeTAM = 1-methyltriacetylmethane) is described. Crystallisation of 3g from CH3CN/Et2O gave the mononuclear complex [CrCl3(mim)(2)CO}(CH3CN)] 3g'. The molecular structure of 3g' shows the chromium atom is quasi-octahedral, six-coordinate, the three coordinated chlorine atoms disposed mer in the coordination sphere. The electronic spectra of the chromium complexes exhibit d-d transitions typical of a pseudo-octahedral coordinated d(3) ion, falling into the region nu(1) 4A(2g) --> T-4(2g) 600-700 nm and nu(2) (4)A(2g) --> T-4(1g) (F) 430-470 nm, and 10Dq values between 14 400 and 16 700 cm(-1). In the presence of MMAO the complexes give active catalyst systems for the conversion of ethylene into 1-alkenes or polymers, with activities and selectivities depending on the electronic and steric factors of the ligand system and the metal centre, respectively.