Diels‐Alder Reaction Mechanisms of La@C<sub>60</sub> and Gd@C<sub>60</sub> Studied Using Density Functional Theory
Encapsulation of transition metals represents a crucial method for modifying the electronic structure and regulating the reactivity of fullerene, thereby expanding its applications. Herein, we present calculations with density functional theory methods to investigate the mechanisms of the Diels-Alder (DA) reactions of cyclopentadiene and La@C<sub>60</sub> or Gd@C<sub>60</sub> as well as their tricationic derivatives. Our findings indicate that the encapsulation of La and Gd into the C<sub>60</sub> cage is thermodynamically favorable. The DA reactions are favored by the presence of La and Gd, with lower barriers, though the regioselectivity, favoring 6-6 bonds in the fullerene, is not affected. The effect of external electric fields has been also considered.
Authors
- Feliu Maseras (ORCID: https://orcid.org/0000-0001-8806-2019)
- Jiali Peng (ORCID: https://orcid.org/0000-0003-1179-9703)
- Cheng‐Xing Cui (ORCID: https://orcid.org/0000-0001-9632-5798)
- Chun‐Xiang Li (ORCID: https://orcid.org/0000-0002-8302-9321)
- Jun‐Ru He
- Lingbo Qu
Institutions
- Zhengzhou University (CN)
- Institut Català d'Investigació Química (ES)
- Henan Academy of Sciences (CN)
- Henan University of Engineering (CN)
- Henan Institute of Technology (CN)
- Henan Institute of Science and Technology (CN)
Publication Details
- Journal
- Chemistry - A European Journal
- Published
- 2024-08-21
- DOI
- https://doi.org/10.1002/chem.202402572
- Citations
- 2
- Primary Topic
- Fullerene Chemistry and Applications
- Type
- article
- Field-Weighted Citation Impact
- 0.50
Funders
- Ministerio de Ciencia, Innovación y Universidades
- Centres de Recerca de Catalunya
- Generalitat de Catalunya
- Agencia Estatal de Investigación