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Improved Computational Prediction of the Electrochemical Reduction Potential of Twenty 3-Aryl-Quinoxaline-2-Carbonitrile 1,4-Di-N-Oxide Derivatives

The ability of density functional theory (DFT) using the functional B3LYP with the cc-pVTZ basis set to accurately predict the electrochemical properties of 20 3-aryl-quinoxaline-2-carbonitrile 1,4-di-N-oxide derivatives in dimethylformamide (DMF) was investigated and compared to previous prediction...

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Збережено в:
Автори: Shambhu Bhattarai, Pradeep Mareta, Philip W. Crawford, Jonathan M. Kessler, Christina M. Ragain
Формат: Artigo
Мова:Inglês
Опубліковано: MDPI AG 2023-01-01
Серія:Computation
Предмети:
quinoxaline-di-N-oxide derivatives
reduction potentials
computation
ab initio
density functional theory
cc-pVTZ
Онлайн доступ:https://www.mdpi.com/2079-3197/11/1/9
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