ArticleJournal of computational chemistry2025
Modulating the oxygen affinity of porphyrins with metals, ligands, and functional groups: A DFT study.
Article in Journal of computational chemistry, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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Who cites it
2 citing papers in PubMed.
- Computational Modelling of Imidazole Protection of Coordinated Gadolinium Tetraphenylporphyrine Against Molecular Oxygen Attack.Molecules (Basel, Switzerland) · 2025Article
- Modulating the oxygen affinity of porphyrins with metals, ligands, and functional groups: A DFT study.Journal of computational chemistry · 2025Article
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2 authors.
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Abstract
The interaction between different metals (M), axial ligands (L), and ring substituents (R) in porphyrins was investigated using density functional theory. Different combinations of iron and cobalt as metal centers; imidazole, chlorine, and an n-heterocyclic carbene (NHC) as axial ligands, and unsubstituted, octaethyl-, and tetraphenyl-porphyrins were explored in their low, intermediate, and high-spin states, alongside oxygen affinity. Remarkably, the n-heterocyclic carbene enhanced the affinity of cobalt porphyrins to oxygen, with binding energies on average 4.4 kcal mol
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