Inorganic Chemistry, Vol.55, No.17, 8248-8250, 2016
Metallocorrole Interactions with Carbon Monoxide, Nitric Oxide, and Nitroxyl-A DFT Study of Low-Energy Bound States
Presented herein is a first DFT survey of metallocorrole (M = Mn, Fe, Co) adducts of CO, NO, NO-, and HNO. Bound states with relatively short M-N(O) distances <1.9 angstrom are predicted for both [M(Cor)-(NO)](-) and [M(Cor)(HNO)] derivatives for all three metals. The calculations also confirm the existence of moderately stable charge-neutral CoCO corrole adducts.