Theoretical mechanism study on the electrochemical benzylation of [60]fullerene derivatives

Literature Information

Publication Date 2023-02-01
DOI 10.1039/D2CP06027B
Impact Factor 3.676
Authors

Nana Ma, Wenyue Guo, Tongxin Liu, Guisheng Zhang


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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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Inside front cover

Cover

DOI: 10.1039/C7CP90272G

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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