Branching mechanism of photoswitching in an Fe(II) polypyridyl complex explained by full singlet-triplet-quintet dynamics
The description of full singlet-triplet-quintet dynamics is challenging due to the need for simultaneous treatment of disparate spin states, as well as multidimensional dynamics. Here the authors report a branching mechanism for the Fe(II) polypyridine complex [Fe(terpy)2]2+ by full-dimensional simu...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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Nature Portfolio
2023-01-01
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| Series: | Communications Chemistry |
| Online Access: | https://doi.org/10.1038/s42004-022-00796-z |
| _version_ | 1797952623208300544 |
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| author | Tamás Rozgonyi György Vankó Mátyás Pápai |
| author_facet | Tamás Rozgonyi György Vankó Mátyás Pápai |
| author_sort | Tamás Rozgonyi |
| collection | DOAJ |
| description | The description of full singlet-triplet-quintet dynamics is challenging due to the need for simultaneous treatment of disparate spin states, as well as multidimensional dynamics. Here the authors report a branching mechanism for the Fe(II) polypyridine complex [Fe(terpy)2]2+ by full-dimensional simulation of singlet-triplet-quintet dynamics, showing that the quintet (5MC) state is populated on the sub-ps timescale by two sequential 3MLCT→3MC→5MC pathways involving the two 3MC components 3T1g and 3T2g. |
| first_indexed | 2024-04-10T22:49:19Z |
| format | Article |
| id | doaj.art-5deca06d366d4814a99a0269dc30f1cb |
| institution | Directory Open Access Journal |
| issn | 2399-3669 |
| language | English |
| last_indexed | 2024-04-10T22:49:19Z |
| publishDate | 2023-01-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Communications Chemistry |
| spelling | doaj.art-5deca06d366d4814a99a0269dc30f1cb2023-01-15T12:06:28ZengNature PortfolioCommunications Chemistry2399-36692023-01-01611610.1038/s42004-022-00796-zBranching mechanism of photoswitching in an Fe(II) polypyridyl complex explained by full singlet-triplet-quintet dynamicsTamás Rozgonyi0György Vankó1Mátyás Pápai2Wigner Research Centre for PhysicsWigner Research Centre for PhysicsWigner Research Centre for PhysicsThe description of full singlet-triplet-quintet dynamics is challenging due to the need for simultaneous treatment of disparate spin states, as well as multidimensional dynamics. Here the authors report a branching mechanism for the Fe(II) polypyridine complex [Fe(terpy)2]2+ by full-dimensional simulation of singlet-triplet-quintet dynamics, showing that the quintet (5MC) state is populated on the sub-ps timescale by two sequential 3MLCT→3MC→5MC pathways involving the two 3MC components 3T1g and 3T2g.https://doi.org/10.1038/s42004-022-00796-z |
| spellingShingle | Tamás Rozgonyi György Vankó Mátyás Pápai Branching mechanism of photoswitching in an Fe(II) polypyridyl complex explained by full singlet-triplet-quintet dynamics Communications Chemistry |
| title | Branching mechanism of photoswitching in an Fe(II) polypyridyl complex explained by full singlet-triplet-quintet dynamics |
| title_full | Branching mechanism of photoswitching in an Fe(II) polypyridyl complex explained by full singlet-triplet-quintet dynamics |
| title_fullStr | Branching mechanism of photoswitching in an Fe(II) polypyridyl complex explained by full singlet-triplet-quintet dynamics |
| title_full_unstemmed | Branching mechanism of photoswitching in an Fe(II) polypyridyl complex explained by full singlet-triplet-quintet dynamics |
| title_short | Branching mechanism of photoswitching in an Fe(II) polypyridyl complex explained by full singlet-triplet-quintet dynamics |
| title_sort | branching mechanism of photoswitching in an fe ii polypyridyl complex explained by full singlet triplet quintet dynamics |
| url | https://doi.org/10.1038/s42004-022-00796-z |
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