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AuthorBokareva, Olga S.
AuthorBaig, Omar
AuthorAl-Marri, Mohammed J.
AuthorKühn, Oliver
AuthorGonzález, Leticia
Available date2022-01-11T11:33:57Z
Publication NamePhysical Chemistry Chemical Physics
ResourceScopus
Identifierhttp://dx.doi.org/10.1039/d0cp04781c
ISSN1463-9076
URIhttp://hdl.handle.net/10576/25648
AbstractThe absorption spectra of five Fe(II) homoleptic and heteroleptic complexes containing strong sigma-donating N-heterocyclic carbene (NHC) and polypyridyl ligands have been theoretically characterized using a tuned range-separation functional. From a benchmark comparison of the obtained results against other functionals and a multiconfigurational reference, it is concluded that none of the methods is completely satisfactory to describe the absorption spectra. As a compromise using 20% exact exchange, the electronic excited states underlying the absorption spectra are analyzed. The low-lying energy band of all the compounds shows predominant metal-to-ligand charge transfer (MLCT) character while the triplet excited states have metal-centered (MC) nature, which becomes more pronounced with increasing the number of NHC-donor groups. Excited MC states with partial charge transfer to the NHC-donor groups are higher in energy than comparable states without these contributions. The presence of the low-lying MC states prevents the formation of long-lived MLCT states.
Languageen
PublisherRoyal Society of Chemistry
SubjectAbsorption spectra
Charge transfer
Excited states
TitleThe effect of N-heterocyclic carbene units on the absorption spectra of Fe(ii) complexes: A challenge for theory
TypeArticle
Issue Number47
Volume Number22
ESSN1463-9084
dc.accessType Abstract Only


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