dc.contributor.author |
Bokareva O.S. |
|
dc.contributor.author |
Baig O. |
|
dc.contributor.author |
Al-Marri M.J. |
|
dc.contributor.author |
Kühn O. |
|
dc.contributor.author |
González L. |
|
dc.date.accessioned |
2021-02-25T20:43:10Z |
|
dc.date.available |
2021-02-25T20:43:10Z |
|
dc.date.issued |
2020 |
|
dc.identifier.issn |
1463-9076 |
|
dc.identifier.uri |
https://dspace.kpfu.ru/xmlui/handle/net/162305 |
|
dc.description.abstract |
© the Owner Societies. The 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. This journal is |
|
dc.relation.ispartofseries |
Physical Chemistry Chemical Physics |
|
dc.title |
The effect of N-heterocyclic carbene units on the absorption spectra of Fe(ii) complexes: A challenge for theory |
|
dc.type |
Article |
|
dc.relation.ispartofseries-issue |
47 |
|
dc.relation.ispartofseries-volume |
22 |
|
dc.collection |
Публикации сотрудников КФУ |
|
dc.relation.startpage |
27605 |
|
dc.source.id |
SCOPUS14639076-2020-22-47-SID85098142901 |
|