Theoretical mechanism study on the electrochemical benzylation of [60]fullerene derivatives.
Phys Chem Chem Phys
; 25(10): 7251-7256, 2023 Mar 08.
Article
em En
| MEDLINE
| ID: mdl-36810899
ABSTRACT
The electrochemical methodology is available for the functionalization of fullerenes. However, intricate and ambiguous issues remain to be identified for some electrochemical reactions. In this work, density functional theory (DFT) calculations reveal that the electron delocalization of C60 in fullerobenzofuran (RF5) and the C60-fused lactone (RL6) declines with the electron injection of electrochemistry, and clear active sites can be obtained to react with the electrophilic agent. Furthermore, the selectivity of the addition reaction depends on the Oδ- site, which is inclined to react with the Cδ+ of C60 after electron injection or the Cδ+ of PhCH2+, forming a new C-O bond.
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MEDLINE
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En
Ano de publicação:
2023
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Article