Optical Activity of Spin‐Forbidden Electronic Transitions in Metal Complexes from Time‐Dependent Density Functional Theory with Spin‐Orbit Coupling

The calculation of magnetic transition dipole moments and rotatory strengths was implemented at the zeroth‐order regular approximation (ZORA) two‐component relativistic time‐dependent density functional theory (TDDFT) level. The circular dichroism of the spin‐forbidden ligand‐field transitions of tr...

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Detalles Bibliográficos
Autores principales: Ludowieg, Herbert D., Srebro‐Hooper, Monika, Crassous, Jeanne, Autschbach, Jochen
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2022
Materias:
Research Articles
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9117156/
https://www.ncbi.nlm.nih.gov/pubmed/35585034
http://dx.doi.org/10.1002/open.202200020

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9117156/
https://www.ncbi.nlm.nih.gov/pubmed/35585034
http://dx.doi.org/10.1002/open.202200020

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