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Metallocorrole Interactions with Carbon Monoxide, Nitric Oxide, and Nitroxyl-A DFT Study of Low-Energy Bound States
Hugo Vazquez-Lima1, Jeanet Conradie1,2, Abhik Ghosh1
1Department of Chemistry and Center for Theoretical and Computational Chemistry, University of Tromsø , N-9037 Tromsø, Norway.
Abstract:
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 Å 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.
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