DFT data to relate calculated LUMO energy with experimental reduction potentials of Cu(II)-β-diketonato complexes

We present data on the computed lowest unoccupied molecular orbital energy (E(LUMO)) of two series of Cu(II)-β-diketonato complexes, calculated via density functional theory (DFT). These are correlated to experimental reduction potential data (E(pc)), obtained by cyclic voltammetry under different e...

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Detalles Bibliográficos
Autores principales: Conradie, Marrigje M., Langner, Ernst H.G., Conradie, Jeanet
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2021
Materias:
Data Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8411210/
https://www.ncbi.nlm.nih.gov/pubmed/34504917
http://dx.doi.org/10.1016/j.dib.2021.107331

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8411210/
https://www.ncbi.nlm.nih.gov/pubmed/34504917
http://dx.doi.org/10.1016/j.dib.2021.107331

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