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The Quest for Large Group 13 Metallacalixarenes Based on Benzymidazolyl Ligands and Al and Ga Alkyls
European Journal of Inorganic Chemistry  (IF2.524),  Pub Date : 2021-08-27, DOI: 10.1002/ejic.202100583
Mariana L. Díaz-Ramírez, Hannah Huggins, Bruno Donnadieu, Nazario Lopez, Miguel-Ángel Muñoz-Hernández

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 14 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.