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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...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2021
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| 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 |