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Prediction of reduction potentials from calculated electron affinities for metal-salen compounds
The electron affinities (EAs) of a training set of 19 metal-salen compounds were calculated using density functional theory. Concurrently, the experimental reduction potentials for the training set were measured using cyclic voltammetry. The EAs and reduction potentials were found to be linearly cor...
| Autores principales: | , , , , , , , , |
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| Formato: | Texto |
| Lenguaje: | English |
| Publicado: |
Beilstein-Institut
2009
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2839914/ https://www.ncbi.nlm.nih.gov/pubmed/20300473 http://dx.doi.org/10.3762/bjoc.5.82 |