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

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 (ELUMO) of two series of Cu(II)-β-diketonato complexes, calculated via density functional theory (DFT). These are correlated to experimental reduction potential data (Epc), obtained by cyclic voltammetry under different exper...

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Bibliographic Details
Main Authors: Marrigje M. Conradie, Ernst H.G. Langner, Jeanet Conradie
Format: Article
Language:English
Published: Elsevier 2021-10-01
Series:Data in Brief
Subjects:
DFT
LUMO energy
Cu-β-diketonato complexes
Online Access:http://www.sciencedirect.com/science/article/pii/S2352340921006156

Internet

http://www.sciencedirect.com/science/article/pii/S2352340921006156

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