Iron(II) Complexes with Porphyrin and Tetrabenzoporphyrin: CASSCF/MCQDPT2 Study of the Electronic Structures and UV–Vis Spectra by sTD-DFT

The geometry and electronic structures of iron(II) complexes with porphyrin (FeP) and tetrabenzoporphyrin (FeTBP) in ground and low-lying excited electronic states are determined by DFT (PBE0/def2-TZVP) calculations and the complete active space self-consistent field (CASSCF) method, followed by the...

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Detalles Bibliográficos
Autores principales: Eroshin, Alexey V., Koptyaev, Andrey I., Otlyotov, Arseniy A., Minenkov, Yury, Zhabanov, Yuriy A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Communication
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10138890/
https://www.ncbi.nlm.nih.gov/pubmed/37108230
http://dx.doi.org/10.3390/ijms24087070

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10138890/
https://www.ncbi.nlm.nih.gov/pubmed/37108230
http://dx.doi.org/10.3390/ijms24087070

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