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DFT Study of Molecular Structure, Electronic and Vibrational Spectra of Tetrapyrazinoporphyrazine, Its Perchlorinated Derivative and Their Al, Ga and In Complexes

Electronic and geometric structures of metal-free, Al, Ga and In complexes with tetrapyrazinoporphyrazine (TPyzPA) and octachlorotetrapyrazinoporphyrazine (TPyzPACl(8)) were investigated by density functional theory (DFT) calculations and compared in order to study the effect of chlorination on the...

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Detalles Bibliográficos
Autores principales:	Ryzhov, Igor V., Eroshin, Alexey V., Zhabanov, Yuriy A., Finogenov, Daniil N., Stuzhin, Pavel A.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2022
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9141967/ https://www.ncbi.nlm.nih.gov/pubmed/35628191 http://dx.doi.org/10.3390/ijms23105379

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