Computational DFT data related to the redox behaviour of tris(β-diketonato)ruthenium(III) compounds
Jeanet Conradie
Data in Brief · 2020
doi:10.1016/j.dib.2020.105617 (opens in a new tab)
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Abstract
The data presented in this paper are related to the research article titled “Redox Behaviour of [Ru(β-diketonato)3] Compounds” [1]. This paper presents structural and energy data obtained from the density functional theory (DFT) computations. The energy data is related to experimentally obtained redox potential values. Various relationships are presented for the RuIII/II and RuIII/IV redox couples, involving both their experimental redox data as well as DFT calculated data, such as frontier orbital energies (EHOMO and ELUMO) and calculated Mulliken electronegativity values.
Abstract licence: CC BY-NC
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