How
Journal
JACS Au
ISSN: 2691-3704
Titre abrégé: JACS Au
Pays: United States
ID NLM: 101775714
Informations de publication
Date de publication:
25 Dec 2023
25 Dec 2023
Historique:
received:
30
10
2023
revised:
22
11
2023
accepted:
27
11
2023
medline:
29
12
2023
pubmed:
29
12
2023
entrez:
29
12
2023
Statut:
epublish
Résumé
Detailed electronic structure and its correlation with the intramolecular C-H amination reactivity of Fe-porphyrin-nitrene intermediates bearing different "axial" coordination have been investigated using multiconfigurational complete active space self-consistent field (CASSCF), N-electron valence perturbation theory (NEVPT2), and hybrid density functional theory (DFT-B3LYP) calculations. Three types of "axial" coordination, -OMe/-O(H)Me (
Identifiants
pubmed: 38155653
doi: 10.1021/jacsau.3c00670
pmc: PMC10751768
doi:
Types de publication
Journal Article
Langues
eng
Pagination
3494-3505Informations de copyright
© 2023 The Authors. Published by American Chemical Society.
Déclaration de conflit d'intérêts
The authors declare no competing financial interest.