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241017s2025 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.27515
|2 doi
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|a eng
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|a Matczak, Piotr
|e verfasserin
|4 aut
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|a Probing the performance of DFT in the structural characterization of [FeFe] hydrogenase models
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|c 2025
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|a Text
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|a ƒaComputermedien
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|a Date Revised 30.12.2024
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2024 Wiley Periodicals LLC.
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|a In this work, a series of DFT and DFT-D methods is combined with double-ζ basis sets to benchmark their performance in predicting the structures of five newly synthesized hexacarbonyl diiron complexes with a bridging ligand featuring a μ-S2C3 motif in a ring-containing unit functionalized with aromatic groups. Such complexes have been considered as [FeFe] hydrogenase catalytic site models with potential for eco-friendly energetic applications. According to this assessment, r2SCAN is identified as the density functional recommended for the reliable description of the molecular and crystal structures of the herein studied models. However, the butterfly (μ-S)2Fe2 core of the models demonstrates a minor deformation of its optimized geometry obtained from both molecular and periodic calculations. The FeFe bond length is slightly underestimated while the FeS bonds tend to be too long. Adding the D3(BJ) correction to r2SCAN does not lead to any improvement in the calculated structures
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|a Journal Article
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|a H‐cluster
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|a benchmarking
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|a density functional theory
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|a hydrogenase
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|a molecular crystal
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|a Buday, Philipp
|e verfasserin
|4 aut
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|a Kupfer, Stephan
|e verfasserin
|4 aut
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|a Görls, Helmar
|e verfasserin
|4 aut
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|a Mlostoń, Grzegorz
|e verfasserin
|4 aut
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|a Weigand, Wolfgang
|e verfasserin
|4 aut
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 46(2024), 1 vom: 05. Jan., Seite e27515
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:46
|g year:2024
|g number:1
|g day:05
|g month:01
|g pages:e27515
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|u http://dx.doi.org/10.1002/jcc.27515
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