The role of curvature in Diels-Alder functionalization of carbon-based materials

We have estimated theoretically the impact of curvature on the free energies of activation and reaction associated with Diels-Alder reactions on carbon-based materials. Significant reduction is observed for both energy values with increasing curvature for core-functionalization, while the opposite t...

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Bibliographic Details
Published in:Chemical communications (Cambridge, England) England), 2016-01, Vol.52 (48), p.768-7611
Main Authors: Willocq, B, Lemaur, V, El Garah, M, Ciesielski, A, Samorì, P, Raquez, J.-M, Dubois, Ph, Cornil, J
Format: Article
Language:English
Subjects:
Activation energy
Chemical Sciences
Curvature
Diels-Alder reactions
Fluorescence
Material chemistry
Mathematical analysis
Reduction
Trends
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Summary:We have estimated theoretically the impact of curvature on the free energies of activation and reaction associated with Diels-Alder reactions on carbon-based materials. Significant reduction is observed for both energy values with increasing curvature for core-functionalization, while the opposite trend prevails for edge-functionalization, as further supported by SEM/fluorescence measurements. We have estimated theoretically the impact of curvature on the free energies of activation and reaction associated with Diels-Alder reactions on carbon-based materials.
ISSN:1359-7345
1364-548X
DOI:10.1039/c6cc01427e