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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...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Elsevier
2021
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Materias: | |
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 |
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author | Conradie, Marrigje M. Langner, Ernst H.G. Conradie, Jeanet |
author_facet | Conradie, Marrigje M. Langner, Ernst H.G. Conradie, Jeanet |
author_sort | Conradie, Marrigje M. |
collection | PubMed |
description | 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 experimental conditions (solvent, working and reference electrodes). All calculations were done with the B3LYP functional in the gas phase. Knowledge of the influence of different ligands on the redox potential of copper complexes, as measured by DFT calculated energy data, are very useful. These theoretical correlations are vital in the further design of similar compounds, to be customized for specific applications. The correlations can be used to predict and fine-tune redox potentials prior to synthesis, saving experimental chemists time and laboratory expenses. Redox potentials influence the catalytic property of bis(β-diketonato)copper(II) compounds. New catalysts can therefore be customized with a specific reduction potential and catalytic activity. Further, the Cu(II/I) redox couple is a potential alternative as electrolyte for dye-sensitized solar cells [1], [2], [3]. The redox potential of the electrolyte can drastically affect the photovoltage output and should therefore be optimized for efficiency and durability. By adjusting the reduction potential via different ligands on the complex, the properties of copper dyes can be fine-tuned at molecular level. For more insight into the reported data, see the related research article “Synthesis, Characterization, DFT and Biological Activity of Oligothiophene β-diketone and Cu-complexes” published in Polyhedron [4]. |
format | Online Article Text |
id | pubmed-8411210 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | Elsevier |
record_format | MEDLINE/PubMed |
spelling | pubmed-84112102021-09-08 DFT data to relate calculated LUMO energy with experimental reduction potentials of Cu(II)-β-diketonato complexes Conradie, Marrigje M. Langner, Ernst H.G. Conradie, Jeanet Data Brief Data Article 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 experimental conditions (solvent, working and reference electrodes). All calculations were done with the B3LYP functional in the gas phase. Knowledge of the influence of different ligands on the redox potential of copper complexes, as measured by DFT calculated energy data, are very useful. These theoretical correlations are vital in the further design of similar compounds, to be customized for specific applications. The correlations can be used to predict and fine-tune redox potentials prior to synthesis, saving experimental chemists time and laboratory expenses. Redox potentials influence the catalytic property of bis(β-diketonato)copper(II) compounds. New catalysts can therefore be customized with a specific reduction potential and catalytic activity. Further, the Cu(II/I) redox couple is a potential alternative as electrolyte for dye-sensitized solar cells [1], [2], [3]. The redox potential of the electrolyte can drastically affect the photovoltage output and should therefore be optimized for efficiency and durability. By adjusting the reduction potential via different ligands on the complex, the properties of copper dyes can be fine-tuned at molecular level. For more insight into the reported data, see the related research article “Synthesis, Characterization, DFT and Biological Activity of Oligothiophene β-diketone and Cu-complexes” published in Polyhedron [4]. Elsevier 2021-08-27 /pmc/articles/PMC8411210/ /pubmed/34504917 http://dx.doi.org/10.1016/j.dib.2021.107331 Text en © 2021 The Author(s) https://creativecommons.org/licenses/by/4.0/This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Data Article Conradie, Marrigje M. Langner, Ernst H.G. Conradie, Jeanet DFT data to relate calculated LUMO energy with experimental reduction potentials of Cu(II)-β-diketonato complexes |
title | DFT data to relate calculated LUMO energy with experimental reduction potentials of Cu(II)-β-diketonato complexes |
title_full | DFT data to relate calculated LUMO energy with experimental reduction potentials of Cu(II)-β-diketonato complexes |
title_fullStr | DFT data to relate calculated LUMO energy with experimental reduction potentials of Cu(II)-β-diketonato complexes |
title_full_unstemmed | DFT data to relate calculated LUMO energy with experimental reduction potentials of Cu(II)-β-diketonato complexes |
title_short | DFT data to relate calculated LUMO energy with experimental reduction potentials of Cu(II)-β-diketonato complexes |
title_sort | dft data to relate calculated lumo energy with experimental reduction potentials of cu(ii)-β-diketonato complexes |
topic | Data Article |
url | 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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