Chemical bonding in supermolecular flowers†
We report here a systematic study on the ability of molecular cages to bind (transition) metals. Starting from the superferrocenophane we investigate the incorporation of first-row transition metal (Sc–Zn) and alkaline-earth metal (Mg, Ca) double cations into these supermetallocenophane (superphane) cages, and compare them with the corresponding metallocenes (Inorg. Chim. Acta, 2007, 360, 179). Moreover, we also investigate the binding of neutral and double-cationic metals inside supermetallocyclophane (superphane) cages. The heterolytic and homolytic associations show preferences for different metals, and new metal-containing cages are proposed that should be viable candidates for synthesis.
- This article is part of the themed collection: Predicting new molecules by quantum chemical methods