dc.contributor.author
Stüker, Tony
dc.contributor.author
Xia, Xiya
dc.contributor.author
Beckers, Helmut
dc.contributor.author
Riedel, Sebastian
dc.date.accessioned
2021-08-13T13:26:56Z
dc.date.available
2021-08-13T13:26:56Z
dc.identifier.uri
https://refubium.fu-berlin.de/handle/fub188/31611
dc.identifier.uri
http://dx.doi.org/10.17169/refubium-31343
dc.description.abstract
Pseudo-tetrahedral nitrido trifluorides N≡MF3 (M=Fe, Ru, Os) and square pyramidal nitrido tetrafluorides N≡MF4 (M=Ru, Os) were formed by free-metal-atom reactions with NF3 and subsequently isolated in solid neon at 5 K. Their IR spectra were recorded and analyzed aided by quantum-chemical calculations. For a d2 electron configuration of the N≡MF3 compounds in C3v symmetry, Hund's rule predict a high-spin 3A2 ground state with two parallel spin electrons and two degenerate metal d(δ)-orbitals. The corresponding high-spin 3A2 ground state was, however, only found for N≡FeF3, the first experimentally verified neutral nitrido FeVI species. The valence-isoelectronic N≡RuF3 and N≡OsF3 adopt different angular distorted singlet structures. For N≡RuF3, the triplet 3A2 state is only 5 kJ mol−1 higher in energy than the singlet 1A′ ground state, and the magnetically bistable molecular N≡OsF3 with two distorted near degenerate 1A′ and 3A“ electronic states were experimentally detected at 5 K in solid neon.
en
dc.format.extent
8 Seiten
dc.rights.uri
https://creativecommons.org/licenses/by/4.0/
dc.subject
ab initio calculations
en
dc.subject
high oxidation states
en
dc.subject
matrix isolation
en
dc.subject
transition metals
en
dc.subject.ddc
500 Naturwissenschaften und Mathematik::540 Chemie::540 Chemie und zugeordnete Wissenschaften
dc.title
High-Spin Iron(VI), Low-Spin Ruthenium(VI), and Magnetically Bistable Osmium(VI) in Molecular Group 8 Nitrido Trifluorides NMF3
dc.type
Wissenschaftlicher Artikel
dcterms.bibliographicCitation.doi
10.1002/chem.202101404
dcterms.bibliographicCitation.journaltitle
Chemistry - A European Journal
dcterms.bibliographicCitation.number
45
dcterms.bibliographicCitation.pagestart
11693
dcterms.bibliographicCitation.pageend
11700
dcterms.bibliographicCitation.volume
27
dcterms.bibliographicCitation.url
https://doi.org/10.1002/chem.202101404
refubium.affiliation
Biologie, Chemie, Pharmazie
refubium.affiliation.other
Institut für Chemie und Biochemie
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refubium.funding
DEAL Wiley
refubium.note.author
Die Publikation wurde aus Open Access Publikationsgeldern der Freien Universität Berlin gefördert.
refubium.resourceType.isindependentpub
no
dcterms.accessRights.openaire
open access
dcterms.isPartOf.eissn
1521-3765
refubium.resourceType.provider
WoS-Alert