DFT Study of the Molecular and Electronic Structure of Metal-Free Tetrabenzoporphyrin and Its Metal Complexes with Zn, Cd, Al, Ga, In

The electronic and molecular structures of metal-free tetrabenzoporphyrin (H(2)TBP) and its complexes with zinc, cadmium, aluminum, gallium and indium were investigated by density functional theory (DFT) calculations with a def2-TZVP basis set. A geometrical structure of ZnTBP and CdTBP was found to...

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Detalles Bibliográficos
Autores principales: Eroshin, Alexey V., Otlyotov, Arseniy A., Kuzmin, Ilya A., Stuzhin, Pavel A., Zhabanov, Yuriy A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8781462/
https://www.ncbi.nlm.nih.gov/pubmed/35055126
http://dx.doi.org/10.3390/ijms23020939

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8781462/
https://www.ncbi.nlm.nih.gov/pubmed/35055126
http://dx.doi.org/10.3390/ijms23020939

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