NO Oxidation States in Nonheme Iron Nitrosyls: A DMRG-CASSCF Study of {FeNO}^6-10 Complexes.

ABSTRACT: Building upon an earlier study of heme-nitrosyl complexes (Inorg. Chem. 2023, 62, 20496-20505), we examined a wide range of nonheme {FeNO}^6-10 complexes (the superscript represents the Enemark-Feltham count) and two dinitrosyl iron complexes using DMRG-CASSCF calculations. Analysis of the wave functions in terms of resonance forms with different [π*(NO)]ⁱ occupancies (where i = 0-4 for mononitrosyl complexes) identified the dominant electronic configurations of {FeNO}⁶ and {FeNO}⁷ complexes as Fe^III-NO⁰ and Fe^II-NO⁰, respectively, mirroring our previous findings on heme-nitrosyl complexes. A trigonal-bipyramidal S = 1 {FeNO}⁸ complex with an equatoria

SUBMITTER: Phung QM 

PROVIDER: S-EPMC11795527 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature