Computational Design of an Electro-Organocatalyst for Conversion of CO2 into Long Chain Aldehydes

Computational Design of an Electro-Organocatalyst for Conversion of CO2 into Long Chain Aldehydes

Density functional theory calculations employing a hybrid implicit/explicit solvation method were used to demonstrate that an electro-organocatalyst designed in our previous work for reducing CO2 to formaldehyde could also be capable of coupling formaldehyde to form long chain aldehydes. The catalyt...

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Veröffentlicht in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2024-07, Vol.128 (28), p.5445-5458
Hauptverfasser: Khezeli, Foroogh, Plaisance, Craig
Format: Artikel
Sprache:eng
Schlagworte:
A: Structure, Spectroscopy, and Reactivity of Molecules and Clusters
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Zusammenfassung:Density functional theory calculations employing a hybrid implicit/explicit solvation method were used to demonstrate that an electro-organocatalyst designed in our previous work for reducing CO2 to formaldehyde could also be capable of coupling formaldehyde to form long chain aldehydes. The catalytic activity is enabled by an electron-rich vicinal enediamine (>N–CC–N
ISSN:1089-5639
1520-5215
1520-5215
DOI:10.1021/acs.jpca.4c00780