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Understanding Hyperporphyrin Spectra: TDDFT Calculations on Diprotonated Tetrakis(p-aminophenyl)porphyrin

[Image: see text] A detailed TDDFT study (with all-electron STO-TZ2P basis sets and the COSMO solvation model) has been carried out on the effect of diprotonation on the UV–vis–NIR spectra of free-base tetraphenylporphyrin and tetrakis(p-aminophenyl)porphyrin. The diprotonated forms have been modele...

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Detalles Bibliográficos
Autores principales:	Conradie, Jeanet, Wamser, Carl C., Ghosh, Abhik
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2021
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8630795/ https://www.ncbi.nlm.nih.gov/pubmed/34714662 http://dx.doi.org/10.1021/acs.jpca.1c06621

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