Diels‐Alder Reaction Mechanisms of La@C60 and Gd@C60 Studied Using Density Functional Theory

• Published in: Chemistry : a European journal Vol. 30; no. 66; pp. e202402572 - n/a
• Main Authors: Cui, Cheng‐Xing, He, Jun‐Ru, Qu, Ling‐Bo, Li, Chun‐Xiang, Peng, Jia‐Li, Maseras, Feliu
• Format: Journal Article
• Language: English
• Published: Weinheim Wiley Subscription Services, Inc 26.11.2024
• Subjects: Buckminsterfullerene; Density functional theory; Diels-Alder; Distortion-interaction model; Electric field; Electric fields; Electronic structure; Embedded fullerenes; Encapsulation; Fullerenes; Gadolinium; Lanthanum; Reaction mechanism; Reaction mechanisms; Regioselectivity; Transition metals

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‐Alde...