A DMRG/CASPT2 Investigation of Metallocorroles: Quantifying Ligand Noninnocence in Archetypal 3d and 4d Element Derivatives

[Image: see text] Hybrid density functional theory (B3LYP) and density matrix renormalization group (DMRG) theory have been used to quantitatively compare the degree of ligand noninnocence (corrole radical character) in seven archetypal metallocorroles. The seven complexes, in decreasing order of co...

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Detalles Bibliográficos
Autores principales: Phung, Quan Manh, Muchammad, Yasin, Yanai, Takeshi, Ghosh, Abhik
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8717376/
https://www.ncbi.nlm.nih.gov/pubmed/34984418
http://dx.doi.org/10.1021/jacsau.1c00417

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8717376/
https://www.ncbi.nlm.nih.gov/pubmed/34984418
http://dx.doi.org/10.1021/jacsau.1c00417

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