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...

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Detalles Bibliográficos
Autores principales: Ghosh, Abhik, Conradie, Jeanet
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
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
Descripción
Sumario:[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 2.4 eV. Accordingly, the reactivity of porphyryne species may be dominated by electron transfer, hydrogen abstraction, and proton-coupled electron transfer processes.

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