D_3h Al₃N: A novel promising ligand for coordination chemistry

Several prior experimental and theoretical studies have been reported on Al₃N and have shown that the D_3h isomer is the global minimum. In this work, we attempt to theoretically design new molecular materials containing the D_3h 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.