Reactivity of a Gold-Aluminyl Complex with Carbon Dioxide: A Nucleophilic Gold?

[Image: see text] A gold-aluminyl complex has been recently reported to feature an unconventional gold nucleophilic center, which was revealed through reactivity with carbon dioxide leading to the Au-CO(2) coordination mode. In this work, we computationally investigate the reaction mechanism, which is found to be cooperative, with the gold–aluminum bond being the actual nucleophile and Al also behaving as electrophile. The Au–Al bond is shown to be mainly of an electron-sharing nature, with the two metal fragments displaying a diradical-like reactivity with CO(2).