{bis(η5-cyclopentadienyl)(α-(dimethylamino)benzyl)(acetonitrile)zirconium(IV)} tetraphenylborate | 137919-01-8

• 英文名称: {bis(η5-cyclopentadienyl)(α-(dimethylamino)benzyl)(acetonitrile)zirconium(IV)} tetraphenylborate
• CAS: 137919-01-8
• 化学式: C₂₁H₂₅N₂Zr*C₂₄H₂₀B
• 分子量: 715.901
• InChiKey: XQCSLVMYCBRSBM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为产物：
  描述：

  bis(η5-cyclopentadienyl){η2-α-(dimethylamino)benzyl}methylzirconium(IV) 、 tri(n-butyl)ammonium tetraphenylborate 在 乙腈 作用下， 以 四氢呋喃 为溶剂， 以56%的产率得到{bis(η5-cyclopentadienyl)(α-(dimethylamino)benzyl)(acetonitrile)zirconium(IV)} tetraphenylborate
  参考文献：
  名称：

  [（二甲氨基）烷基]锆茂配合物的合成及其动力学行为

  摘要：

  PhCH(K)NMe2 and LiCH2NMe2 react with zirconocene or hafnocene chlorides in THF to give satisfactory yields of their (dimethylamino)alkyl derivatives. Cp2Zr(R)CH(Ph)NMe2 (R = Cl, 5; R = Me, 6) was prepared by treating Cp2Zr(R)Cl with PhCH(K)NMe2. Cp(eta-5-C5H4R)M(Cl)CH2N(CH3)2 (M = Zr, X = Cl, R = H, 7; M = Hf, X = Cl, R = H, 8; M = Zr, X = Cl, R = CPh(CH3)2, 11) was prepared by treating the appropriate metallocene dichloride with LiCH2N(CH3)2. Acidic reagents (CF3CO2H, CpMo(CO)3H, [n-Bu3NH][BPh4]) cleaved the methyl ligand from 6 and gave the -O2CCF3 complex (10), the -(mu-OC)Mo(CO)2Cp complex (12), or the solvated cation (13). Complex 7 did not react with excess LiCH2N(CH3)2, LiPh, MeI, CO(g) (1 atm), or Na(Hg), but a low yield of its methyl derivative was obtained by treating it with LiCH3. The inequivalence of the N-methyl groups in the H-1 NMR spectra of complexes 5, 6, and 10-13 at low temperatures showed that the CH(R)NMe2 ligands were bound in an eta-2 fashion. Simulation of the temperature-dependent H-1 NMR spectra of CDCl3 solutions of 11 gave DELTA-H double-ended-dagger and DELTA-S double-ended-dagger values of 17.1 +/- 0.8 kcal/mol and 2.3 +/- 2.7 eu, respectively, for N-methyl exchange. The Zr-N interaction energy in 11 can thus be estimated at 8 kcal/mol.

  DOI：

  10.1021/om00038a006