Data · dataset · 2026
Computational Insights into Mn and Fe Azoaromatic Pincer Complexes: Modulating Ligands for Enhanced CO<sub>2</sub>‑to-Formic Acid Conversion
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Formic acid, produced by hydrogenation of CO<sub>2</sub>, is an attractive liquid organic hydrogen carrier.
Description
It offers a promising route for sustainable energy storage; however, its practical application remains constrained by the need for strong basic conditions. Here, we used DFT to rationally design eight Mn(I) and Fe(II) azoaromatic pincer complexes and assess their catalytic performance in converting CO<sub>2</sub> to formic acid under base-free and aqueous conditions.
At 25 °C, the iron-based <b>L1</b> and <b>L2</b> ligands exhibited extraordinary catalytic activity with computed TOFs of 3.9 × 10<sup>6</sup> h<sup>–1</sup> and 2.9 × 10<sup>6</sup> h<sup>–1</sup>, respectively, compared to <b>L3</b> (3.3 × 10<sup>–3</sup> h<sup>–1</sup>) and <b>L4</b> (4.5 × 10<sup>5</sup> h<sup>–1</sup>) ligands. Among manganese pincer complexes, <b>L4</b> showed an excellent computed TOF of 1.0 × 10<sup>6</sup> h<sup>–1</sup> as compared to <b>L1</b> (2.2 × 10<sup>2</sup> h<sup>–1</sup>), <b>L2</b> (1.0 × 10<sup>3</sup> h<sup>–1</sup>), and <b>L3</b> (6.0 × 10<sup>–4</sup> h<sup>–1</sup>) ligands.
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This structure–activity relationship was further confirmed using electronic descriptors, such as condensed Fukui functions, which highlight electrophilicity at the metal center as a predictive descriptor that correlates with the computed TOF. This work weaves electrophilicity-driven catalyst design as a guiding principle for developing environmentally benign and cost-effective CO<sub>2</sub> hydrogenation methods under ambient conditions.
Links
Where it is published
- DOI doi.org/10.1021/acs.inorgchem.6c02762.s001 ↗
DOI / persistent id · from zivahub uct ac za
Catalogue records · 1
- OAI-PMH record api.figshare.com/v2/oai?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai%3Af… ↗
metadata API · from zivahub uct ac za
Topics
- From keywords
- Chemistry · Earth & Environmental Science · Energy · Life Sciences · Medicine & Health
- Inferred from text
- Density functional theory 65% · Macromolecular and materials chemistry 73%
Provenance · 1 source records, 12 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| ZivaHub | oai:figshare.com:article/34021991 | 11 d ago | JSON v1 |
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|---|---|---|---|
| access_level | source · zivahub uct ac za | connector:zivahub_uct_ac_za@1.0.0 | |
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| concepts[field].local:field:chemistry | mapping · zivahub uct ac za | connector:zivahub_uct_ac_za@1.0.0 | |
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| concepts[field].local:field:energy | mapping · zivahub uct ac za | connector:zivahub_uct_ac_za@1.0.0 | |
| concepts[field].local:field:life-sciences | mapping · zivahub uct ac za | connector:zivahub_uct_ac_za@1.0.0 | |
| concepts[field].local:field:medicine-health | mapping · zivahub uct ac za | connector:zivahub_uct_ac_za@1.0.0 | |
| concepts[method].local:method:dft | enrichment · zivahub uct ac za | keyword-concept-rules@1.0.0 | title+description (65%) |
| description | source · zivahub uct ac za | connector:zivahub_uct_ac_za@1.0.0 | /metadata/dc/description |
| license | source · zivahub uct ac za | connector:zivahub_uct_ac_za@1.0.0 | /metadata/dc/rights |
| publication_date | source · zivahub uct ac za | connector:zivahub_uct_ac_za@1.0.0 | |
| title | source · zivahub uct ac za | connector:zivahub_uct_ac_za@1.0.0 | /metadata/dc/title |