[(η5-C5Me4H)2Sc(η3-C3H5)] | 1240098-09-2

• 分子结构分类: 有机化合物 - 碳氢化合物 - 芳香烃
• 英文名称: [(η5-C5Me4H)2Sc(η3-C3H5)]
• 英文别名: (tetramethylcyclopentadienyl)2Sc(η3-allyl)；(C5Me4H)2Sc(η3-C3H5)；prop-1-ene;scandium(3+);1,2,3,5-tetramethylcyclopenta-1,3-diene
• CAS: 1240098-09-2
• 化学式: C₂₁H₃₁Sc
• 分子量: 328.433
• InChiKey: CAUIVGAOXREYPE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.28
• 重原子数：
  22
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  [(η5-C5Me4H)2Sc(η3-C3H5)] 、 9-borabicyclo[3.3.1]nonane dimer 以 甲苯 为溶剂， 以84%的产率得到(C5Me4H)2Sc(μ-H)2BC8H14
  参考文献：
  名称：

  dium和钇金属茂硼氢化物络合物：（BH 4）1−与（BPh 4）1−配位和反应性的比较†

  摘要：

  研究了可合成获得的硼氢化物配合物（C 5 Me 4 H）2 Ln（THF）（BH 4）和（C 5 Me 5）2 Ln（THF）（BH 4）（Ln = Sc，Y）作为前体的替代物在LnA 2 A'/ M还原反应中使用的大量使用的四苯基硼酸酯类似物[（C 5 Me 4 H）2 Ln] [BPh 4 ]和[（C 5 Me 5）2 Ln] [BPh 4 ] =阴离子； M =碱金属），生成“ LnA 2”反应性和降低的形式配合物二氮[（C 5 - [R 5）2（THF）X LN] 2（μ-η 2：η 2 -N 2）（X = 0，1）。硼氢化钇（C 5 Me 4 H）2 Y（THF）（μ-H）3 BH，1和（C 5 Me 5）2 Y（THF）（μ-H）2 BH 2的晶体结构，2，确定为与那些钇四苯基硼酸盐的，[（C比较5我4 H） 2 Y] [（（μ-Ph） 2 BPh 2 ]， 3和[（C 5 Me

  DOI：

  10.1039/c2dt30861d
• 作为产物：
  描述：

  [(η5-C5Me4H)2ScCl(THF)] 、 氯丙烯镁 以 甲苯 为溶剂， 以96%的产率得到[(η5-C5Me4H)2Sc(η3-C3H5)]
  参考文献：
  名称：

  Synthesis, Structure, and Density Functional Theory Analysis of a Scandium Dinitrogen Complex, [(C₅Me₄H)₂Sc]₂(μ-η²:η²-N₂)

  摘要：

  Investigation of the bis(tetramethylcyclopentadienyl) metallocene chemistry of scandium has revealed that the method involving reduction of trivalent salts with alkali metals used with lanthanides can also be applied to scandium to make a dinitrogen complex of the first member of the transition metal series. ScCl3 reacts with 2 equiv of KC5Me4H to form (C5Me4H)(2)ScCl(THF), 1, which reacts with alklylmagnesium chloride to make (C8Me4H)(2)Sc(eta(3)-C3H5), 2. Complex 2 reacts with [HNEt3][BPh4] to yield [(C5Me4H)(2)Sc]-[(mu-Ph)BPh3], 3, which has just one primary Sc-C(phenyl) contact connecting the tetraphenylborate anion and the metallocene cation. Treatment of 3 with KC8 in THF under N-2 generates [(C5Me4H)(2)Sc](2)(mu-eta(2):eta(2)-N-2), which has a coplanar arrangement of scandium and nitrogen atoms within a square planar array of tetramethylcyclopentadienyl rings. Density functional calculations explain the bonding that results in the 1.239(3) angstrom N-N bond distance in the (N=N)(2-) moiety.

  DOI：

  10.1021/ja102681w

文献信息

• σ Bond Metathesis Reactivity of Allyl Scandium Metallocenes with Diphenyldichalcogenides, PhEEPh (E = S, Se, Te)
  作者：Selvan Demir、Thomas J. Mueller、Joseph W. Ziller、William J. Evans

  DOI：10.1021/om2001876

  日期：2011.6.13

  The σ bond metathesis reactivity of (C5Me4H)3Sc, which has a (η5-C5Me4H)2Sc(η1-C5Me4H) structure in the solid state, has been investigated and compared with that of a conventional (C5Me4H)− metallocene complex, (C5Me4H)2Sc(η3-C3H5), 1. Complex 1 reacts with PhEEPh (E = S, Se, Te) in toluene to form the σ bond metathesis products (C3H5)EPh and [(C5Me4H)2Sc(SPh)]2, (C5Me4H)2Sc(SePh), and (C5Me4H)2Sc(TePh)

  （C的σ键的反应性的复分解5我4 1H）3 SC，其具有（η 5 -C 5我4 1H）2钪（η 1 -C 5我4 H）在固态结构中，已经研究了并与的常规（C相比5我4 1H）-茂金属配合物，（C 5我4 1H）2钪（η 3 -C 3 H ^ 5），1。综合大楼1在甲苯中与PhEEPh（E = S，Se，Te）反应形成σ键复分解产物（C 3 H 5）EPh和[（C 5 Me 4 H）2 Sc（SPh）] 2，（C 5 Me 4 H）2 Sc（SePh）和（C 5 Me 4 H）2 Sc（TePh）。在甲苯/ THF中的类似反应生成THF溶剂化物（C 5 Me 4 H）2 Sc（EPh）（THF）。所述单金属硫衍生物（C 5我4 1H）2钪（间谍κ 2从反应-S，N）的形式1具有2,2'-二吡啶基二硫化物pySSPy。（C 5我4 1H）3分钪发生反应类似，显示出（η 1 -C 5我4 1H）-固态结构产生钪-C键的反应性溶液中。
• Facile Insertion of N₂O into Metal−Carbon Bonds of Metallocene Allyl Complexes to Form (RN₂O)⁻ Ligands
  作者：Selvan Demir、Elizabeth Montalvo、Joseph W. Ziller、Gerd Meyer、William J. Evans

  DOI：10.1021/om100917w

  日期：2010.12.13

  Attempts to generate a scandium metallocene oxide using N2O have revealed that N2O undergoes facile insertion into metal carbon bonds of allyl meiallocene complexes to form (RN2O)(-) ligands where R = C3H5. This has been demonstrated in reactions with the tetramethylcyclopentadienyl allyl complexes (C5Me4H)(2)M(eta(3)-C3H5)(M = Sc, Y) and the pentamethylcyclopentadienyl allyl compounds (C5Me5)(2)M(eta(3)-C3H5) (M = Y, Sm, La), which generate the insertion products [(C5Me4H)(2)M(mu-eta(1):eta(2)-ON=NC3H5)](2) (M = Sc, 1; Y, 2) and [(C5Me5)(2)M(mu-eta(1):eta(2)-ON=NC3H5)](2)(M = Y, 3; Sm, 4; La, 5), respectively.