[(μ¹,μ¹-5,6-dimethylbenzimidazole)(μ-Al)(isobutyl)₂]₄ | 1410809-05-0

• 英文名称: [(μ¹,μ¹-5,6-dimethylbenzimidazole)(μ-Al)(isobutyl)₂]₄
• 英文别名: [(μ¹,μ¹-dmbzim)(μ-Al)ⁱBu₂]₄
• CAS: 1410809-05-0
• 化学式: C₆₈H₁₀₈Al₄N₈
• 分子量: 1145.59
• InChiKey: WZXQBHFSEGFEAV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
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• 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：

  5,6-二甲基苯并咪唑 、 三异丁基铝 以 苯 为溶剂， 反应 6.0h， 以86%的产率得到[(μ¹,μ¹-5,6-dimethylbenzimidazole)(μ-Al)(isobutyl)₂]₄
  参考文献：
  名称：

  Calix[4]arenes of Aluminum and Gallium with Benzimidazolyl Ligands: Steric Control of the Conformation via Substitution on the Ligand

  摘要：

  Complexes [bzimAlR(2)](4) [bzim = benzimidazolate; R = Et (2), Bu-i (3)], [mbzimAlR(2)](4) [mbzim = 2-methylbenzimidazolate; R = Et (6), Bu-i (7)], [dmbzimAlR(2)](4) [dmbzim = 5,6-dimethylbenzimidazolate; R = Me (9), Et (10), Bu-i (11)], and [tmbzimAlR(2)](4) [tmbzim = 2,5,6-trimethylbenzimidazolate; R = Me (12), Et (13), Bu-i (14)] have been prepared via alkane elimination and coordinative self-assembly upon the reaction of benzimidazole ligands with aluminum alkyls in benzene, toluene, or xylene. Characterization of the complexes was achieved by spectroscopic methods, microanalysis, and X-ray crystallography of 2, 7, 10, 11, 13, and 14. The complexes reported herein and the aluminum and gallium analogues 1, 4, 5, and 8 reported in a previous paper(1) are predominantly tetranuclear aggregates related to calix[4]arenes in which the benzimidazolyl ligands bind two metal atoms in a eta(1):eta(1) fashion. X-ray crystallography demonstrates that modulation of the conformation adopted by these metallacalix[4]arenes is achieved by proper substitution on the C atom at the 2 position of the benzimidazolyl ligand. An H substituent for 1, 2, 4, 10, and 11 favors a chair conformation with a small cavity and approximate C-2h symmetry, while a CH3 substituent for 5, 7, 8, 13, and 14 introduces enough repulsion to switch the conformation to a 1,3-alternate or double cone with a concomitant larger cavity and approximate C-2v symmetry.

  DOI：

  10.1021/ic301718m