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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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
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author Ghosh, Abhik
Conradie, Jeanet
author_facet Ghosh, Abhik
Conradie, Jeanet
author_sort Ghosh, Abhik
collection PubMed
description [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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spelling pubmed-96478132022-11-15 Porphyryne Ghosh, Abhik Conradie, Jeanet ACS Omega [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. American Chemical Society 2022-10-25 /pmc/articles/PMC9647813/ /pubmed/36385855 http://dx.doi.org/10.1021/acsomega.2c05199 Text en © 2022 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Ghosh, Abhik
Conradie, Jeanet
Porphyryne
title Porphyryne
title_full Porphyryne
title_fullStr Porphyryne
title_full_unstemmed Porphyryne
title_short Porphyryne
title_sort porphyryne
url 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
work_keys_str_mv AT ghoshabhik porphyryne
AT conradiejeanet porphyryne

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