Fe-Ligand MeOH fraction first test. Orbitrap was used for the analysis. Methanol fraction was collected
Ontology highlight
ABSTRACT:
INSTRUMENT(S): Orbitrap Eclipse
ORGANISM(S): Fe Ligand With Degraded Lignin
SUBMITTER: 
Srinidhi Lokesh
PROVIDER: MSV000089616 | MassIVE | Tue Jun 07 11:00:00 BST 2022
REPOSITORIES: MassIVE
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Project description:The title complex, dicarbonyl-3?(2)C-(?(3)-3,6-dimethyl-3,6-diaza-octane-1,8-dithiol-ato-1:2:3?(7)S:S,N,N',S':S,S')(?(2)-3,6-di-methyl-3,6-diaza-octane-1,8-dithiol-ato-1:2?(5)S,N,N',S':S)-1,2-diiron(II)-3-nickel(0) [Fe(2)Ni(C(8)H(18)N(2)S(2))(2)(CO)(2)], is the second example showing M(?-SR)(2)Ni(0)(CO)(2) coordination (M = any metal atom). Both Fe(II) ions are five-coordinated in distorted trigonal-bipyramidal geometries by two N atoms and three S atoms. The Ni atom is four-coordinated in a distorted tetra-hedral geometry by two S atoms and two carbonyl ligands. One of the 3,6-dimethyl-3,6-diaza-octane-1,8-dithiol-ate ligands is disordered, the major component having a refined occupancy of 0.873?(2). The Fe?Fe distance is 3.0945?(3)Å and the Ni?Fe distance is 2.8505?(3)?Å.
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Project description:Unusual high-valence states of iron are stabilized in a few oxides. A-site-ordered perovskite-structure oxides contain such iron cations and exhibit distinct electronic behaviors at low temperatures, e.g. charge disproportionation (4Fe?? ? 2Fe³? + 2Fe??) in CaCu?Fe?O?? and intersite charge transfer (3Cu²? + 4Fe³·??? ? 3Cu³? + 4Fe³?) in LaCu?Fe?O??. Here we report the synthesis of solid solutions of CaCu?Fe?O?? and LaCu?Fe?O?? and explain how the instabilities of their unusual valence states of iron are relieved. Although these behaviors look completely different from each other in simple ionic models, they can both be explained by the localization of ligand holes, which are produced by the strong hybridization of iron d and oxygen p orbitals in oxides. The localization behavior in the charge disproportionation of CaCu?Fe?O?? is regarded as charge ordering of the ligand holes, and that in the intersite charge transfer of LaCu?Fe?O?? is regarded as a Mott transition of the ligand holes.
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Project description:Oriented single-crystal nuclear resonance vibrational spectroscopy (NRVS) has been used to obtain all iron vibrations in two {FeNO}(6) porphyrinate complexes, five-coordinate [Fe(OEP)(NO)]ClO4 and six-coordinate [Fe(OEP)(2-MeHIm)(NO)]ClO4. A new crystal structure was required for measurements of [Fe(OEP)(2-MeHIm)(NO)]ClO4, and the new structure is reported herein. Single crystals of both complexes were oriented to be either parallel or perpendicular to the porphyrin plane and/or axial imidazole ligand plane. Thus, the FeNO bending and stretching modes can now be unambiguously assigned; the pattern of shifts in frequency as a function of coordination number can also be determined. The pattern is quite distinct from those found for CO or {FeNO}(7) heme species. This is the result of unchanging Fe-N(NO) bonding interactions in the {FeNO}(6) species, in distinct contrast to the other diatomic ligand species. DFT calculations were also used to obtain detailed predictions of vibrational modes. Predictions were consistent with the intensity and character found in the experimental spectra. The NRVS data allow the assignment and observation of the challenging to obtain Fe-Im stretch in six-coordinate heme derivatives. NRVS data for this and related six-coordinate hemes with the diatomic ligands CO, NO, and O2 reveal a strong correlation between the Fe-Im stretch and Fe-N(Im) bond distance that is detailed for the first time.
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