D 3h Al3N: a novel promising ligand for coordination chemistry

Abstract

Several prior experimental and theoretical studies have been reported on Al3N and have shown that the D3h isomer is the global minimum. In this work, we attempt to theoretically design new molecular materials containing the D3h Al3N as unit. A novel series of metal complexes with the Al3N ligand, including [(Al3N)K(Al3N)]+ (traditional homo-decked sandwich), [(Al3N)ZnZn(Al3N)]2+ (binuclear metallocene), and [(Al3N)Zn(C5H5)]+ (hetero-decked sandwich), are predicted to be local minima on their corresponding potential hyper surfaces at the B3LYP, B3PW91, and BP86 levels of theory with the 6–311+G(d) basis set. Natural bond orbital and AOMix analyses indicate that the interaction between the metal ions and the Al3N ligands is mostly electrostatic. This fact suggests that the Al3N is a promising ligand for coordination chemistry.