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240123s2024 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.27299
|2 doi
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|a pubmed24n1373.xml
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|a eng
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| 100 |
1 |
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|a Achazi, Andreas J
|e verfasserin
|4 aut
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| 245 |
1 |
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|a Development of a multi-step screening procedure for redox active molecules in organic radical polymer anodes and as redox flow anolytes
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|c 2024
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|a Date Revised 12.04.2024
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2024 The Authors. Journal of Computational Chemistry published by Wiley Periodicals LLC.
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|a Benzo[d]-X-zolyl-pyridinyl (XO, S, NH) radicals represent a promising class of redox-active molecules for organic batteries. We present a multistep screening procedure to identify the most promising radical candidates. Experimental investigations and highly correlated wave function-based calculations are performed to determine benchmark redox potentials. Based on these, the accuracies of different methods (semi-empirical, density functional theory, wave function-based), solvent models, dispersion corrections, and basis sets are evaluated. The developed screening procedure consists of three steps: First, a conformer search is performed with CREST. The molecules are selected based on the redox potentials calculated using GFN2-xTB. Second, HOMO energies calculated with reparametrized B3LYP-D3(BJ) and the def2-SVP basis set are used as selection criteria. The final molecules are selected based on the redox potentials calculated from Gibbs energies using BP86-D3(BJ)/def2-TZVP. With this multistep screening approach, promising molecules can be suggested for synthesis, and structure-property relationships can be derived
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|a Journal Article
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|a DFT
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|a multi‐step screening
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|a organic redox flow battery
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|a polymer‐based batteries
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|a viologen
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1 |
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|a Fataj, Xhesilda
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Rohland, Philip
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Hager, Martin D
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Schubert, Ulrich S
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Mollenhauer, Doreen
|e verfasserin
|4 aut
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| 773 |
0 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 45(2024), 14 vom: 30. Apr., Seite 1112-1129
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:45
|g year:2024
|g number:14
|g day:30
|g month:04
|g pages:1112-1129
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|u http://dx.doi.org/10.1002/jcc.27299
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