[(1,3-bis(2,6-diisopropylphenyl)imidazolin-2-iminato)ScCl2(THF)3]*THF | 1158589-82-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: [(1,3-bis(2,6-diisopropylphenyl)imidazolin-2-iminato)ScCl2(THF)3]*THF
• 英文别名: [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]azanide;oxolane;scandium(3+);dichloride
• CAS: 1158589-82-2
• 化学式: C₄H₈O*C₃₉H₆₀Cl₂N₃O₃Sc
• 分子量: 806.893
• InChiKey: UEKARGOQJJCMGD-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  4.42
• 重原子数：
  53
• 可旋转键数：
  6
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.65
• 拓扑面积：
  44.4
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  [(1,3-bis(2,6-diisopropylphenyl)imidazolin-2-iminato)ScCl2(THF)3]*THF 、 Potassium cyclooctatetraene dianion 以 四氢呋喃 为溶剂， 以72%的产率得到[(η8-cycloctatetraenide)Sc(1,3-bis(2,6-diisopropylphenyl)imidazolin-2-iminato)(THF)]*THF
  参考文献：
  名称：

  Imidazolin-2-iminato Complexes of Rare Earth Metals with Very Short Metal−Nitrogen Bonds: Experimental and Theoretical Studies

  摘要：

  The reactions of 1,3-bis(2,6-diisopropylphenyl)imidazolin-2-imine (Im(DiPP)NH, 1-H) with trimethylsilylmethyl lithium (LiCH2SiMe3) and anhydrous rare earth metal trichlorides MCl3 afforded the imidazolin-2-iminato complexes [(1)MCl2(THF)(3)] (2a, M = Sc; 2b, M = Y; 2c, M = Lu) and [(1)GdCl2(THF)(2)]center dot[LiCl(THF)(2)] (2d). Treatment of complexes 2 with dipotassium cyclooctatetradienide, K-2(C8H8) resulted in the formation of two- or three-legged pianostool complexes of the type [(eta(8)-C8H8)M(1)(THF)(n)] (3a, M = Sc, n = 1; 3b, M = Y, n = 2; 3c, M = Lu, n = 2; 3d, M = Gd, n = 2). X-ray diffraction analyses of all eight complexes 2 and 3 revealed the presence of very short metal-nitrogen bonds, which are among the shortest ever observed for these elements. [(eta(8)-C8H8)Sc(1)(THF)] (3a) reacted with 2,6-dimethylphenyl isothiocyanate (Xy-NCS) to form the [2 + 2]-cycloaddition product 4, which contains a thioureato-N, N' moiety. The related COT-titanium complex [(eta(8) -C8H8)TiCl(1)] (6) could be obtained from [(1)TiCl3] (5) by reaction with K-2(C8H8) and was structurally characterized, As a theoretical analysis of the nature of the metal-nitrogen bond, density functional theory (DFT) calculations have been carried out for complexes 3a and 6 and also for the model complexes [(eta(8)-C8H8)Sc(Nlm(Me))] (7), [(eta(8)-C8H8)Ti(Nlm(Me))](+) (8), and [(eta(8)-C8H8)Ti (NXy)] (9), revealing a marked similarity of the bonding in imidazolin-2-iminato and conventional imido metal complexes.

  DOI：

  10.1021/ic900503q
• 作为产物：
  描述：

  四氢呋喃 、 bis(2,6-diisopropylphenyl)imidazolin-2-imine 、 氯化钪 在 trimethylsilylmethyl lithium 作用下， 以 四氢呋喃 为溶剂， 以75%的产率得到[(1,3-bis(2,6-diisopropylphenyl)imidazolin-2-iminato)ScCl2(THF)3]*THF
  参考文献：
  名称：

  Imidazolin-2-iminato Complexes of Rare Earth Metals with Very Short Metal−Nitrogen Bonds: Experimental and Theoretical Studies

  摘要：

  The reactions of 1,3-bis(2,6-diisopropylphenyl)imidazolin-2-imine (Im(DiPP)NH, 1-H) with trimethylsilylmethyl lithium (LiCH2SiMe3) and anhydrous rare earth metal trichlorides MCl3 afforded the imidazolin-2-iminato complexes [(1)MCl2(THF)(3)] (2a, M = Sc; 2b, M = Y; 2c, M = Lu) and [(1)GdCl2(THF)(2)]center dot[LiCl(THF)(2)] (2d). Treatment of complexes 2 with dipotassium cyclooctatetradienide, K-2(C8H8) resulted in the formation of two- or three-legged pianostool complexes of the type [(eta(8)-C8H8)M(1)(THF)(n)] (3a, M = Sc, n = 1; 3b, M = Y, n = 2; 3c, M = Lu, n = 2; 3d, M = Gd, n = 2). X-ray diffraction analyses of all eight complexes 2 and 3 revealed the presence of very short metal-nitrogen bonds, which are among the shortest ever observed for these elements. [(eta(8)-C8H8)Sc(1)(THF)] (3a) reacted with 2,6-dimethylphenyl isothiocyanate (Xy-NCS) to form the [2 + 2]-cycloaddition product 4, which contains a thioureato-N, N' moiety. The related COT-titanium complex [(eta(8) -C8H8)TiCl(1)] (6) could be obtained from [(1)TiCl3] (5) by reaction with K-2(C8H8) and was structurally characterized, As a theoretical analysis of the nature of the metal-nitrogen bond, density functional theory (DFT) calculations have been carried out for complexes 3a and 6 and also for the model complexes [(eta(8)-C8H8)Sc(Nlm(Me))] (7), [(eta(8)-C8H8)Ti(Nlm(Me))](+) (8), and [(eta(8)-C8H8)Ti (NXy)] (9), revealing a marked similarity of the bonding in imidazolin-2-iminato and conventional imido metal complexes.

  DOI：

  10.1021/ic900503q