Metallacalix[n]arenes derived from AlMe₃ or GaMe₃ with either 2-bromo-1H-benzimidazole, 2-Brbzim, or 2-ethyl-1H-benzimidazole, 2-Etbzim, were obtained by coordination self-assembly. SCXRD and ¹H and ¹³C NMR in solution are consistent with the isolation of metallacalix[4]arenes 1 and 2, respectively. SCXRD molecular structures of 2-Etbzim-based metallacalix[n]arenes show an aluma[6]calixarene complex, 3, and a gallacalix[5]arene, 4. ¹H and ¹³C NMR for 3 and 4 show three species coexisting in solution. The electronic properties of 1–4 along with previously reported [2-MebzimAlMe₂]₄ and [2-MebzimGaMe₂]₄ were investigated by DFT single point calculations. For the large aluma- and gallametallacalix[n]arenes, the analysis of the electrostatic potential show that charge complementarity along with a more flexible cavity than for metallacalix[4]arenes renders self-encapsulation.

中文翻译：

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对基于苄咪唑基配体和 Al 和 Ga 烷基的大型 13 族金属杯芳烃的探索

Metallacalix[n] 芳烃通过配位自组装从 AlMe ₃或 GaMe ₃与 2-溴-1H-苯并咪唑、2-Brbzim 或 2-乙基-1H-苯并咪唑、2-Etbzim 获得。溶液中的 SCXRD 和¹ H 和¹³ C NMR 分别与金属杯[4]芳烃1和2的分离一致。基于 2-Etbzim 的金属杯芳烃 [n] 芳烃的 SCXRD 分子结构显示出氧化铝 [6] 杯芳烃配合物3和五倍子杯 [5] 芳烃4。3和4 的¹ H 和¹³ C NMR显示三种物质共存于溶液中。的电子特性通过 DFT 单点计算对1 – 4以及先前报道的 [2-MebzimAlMe ₂ ] ₄和 [2-MebzimGaMe ₂ ] ₄进行了研究。对于大的 aluma- 和 gallametallacalix[n] 芳烃，静电势分析表明，电荷互补性以及比 Metallacalix[4] 芳烃更灵活的空腔可实现自封装。