title: Metallocorrole Interactions with Carbon Monoxide, Nitric Oxide, and Nitroxyl-A DFT Study of Low-Energy Bound States.
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.
authors.affiliation: Department of Chemistry and Center for Theoretical and Computational Chemistry, University of Tromsø , N-9037 Tromsø, Norway.
authors.forename: Hugo
authors.initials: H
authors.lastname: Vazquez-Lima
authors.affiliation: Department of Chemistry and Center for Theoretical and Computational Chemistry, University of Tromsø , N-9037 Tromsø, Norway.|Department of Chemistry, University of the Free State , 9300 Bloemfontein, Republic of South Africa.
authors.forename: Jeanet
authors.initials: J
authors.lastname: Conradie
authors.affiliation: Department of Chemistry and Center for Theoretical and Computational Chemistry, University of Tromsø , N-9037 Tromsø, Norway.
authors.forename: Abhik
authors.initials: A
authors.lastname: Ghosh