The role of curvature in Diels–Alder functionalization of carbon-based materials. Issue 48 (26th May 2016)

• Record Type: Journal Article
• Authors: Willocq, B.; Lemaur, V.; El Garah, M.; Ciesielski, A.; Samorì, P.; Raquez, J.-M.; Dubois, Ph.; Cornil, J.
• Is Part Of: Chemical communications. Volume 52:Issue 48(2016)
• Page Start: 7608
• Page End: 7611
• Publication Date: 2016-05-26
• Subjects: Chemistry -- Periodicals; 540
• DOI: 10.1039/c6cc01427e
• Languages: English
• ISSNs: 1359-7345

Abstract

Abstract : 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. Abstract : 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.