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Porphyryne
[Image: see text] Density functional theory calculations with the B3LYP*-D3 method with large STO-QZ4P basis sets unambiguously predict a singlet ground state for Zn-porphyryne. However, the calculations also predict a low singlet–triplet gap of about 0.4 eV and a high adiabatic electron affinity of...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9647813/ https://www.ncbi.nlm.nih.gov/pubmed/36385855 http://dx.doi.org/10.1021/acsomega.2c05199 |