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Stabilizing a non-IPR C2(13333)-C74 cage with Lu2C2/Lu2O: the importance of encaged non-metallic elements.
Yu, Pengwei; Li, Mengyang; Hu, Shuaifeng; Pan, Changwang; Shen, Wangqiang; Guo, Kun; Xie, Yun-Peng; Bao, Lipiao; Zhang, Rui; Lu, Xing.
Afiliación
  • Yu P; State Key Laboratory of Materials Processing and Die & Mould Technology, School of Materials Science and Engineering, Huazhong University of Science and Technology, 1037 Luoyu Road, Wuhan, 430074, China. baol@hust.edu.cn.
  • Li M; School of Physics, Xidian University, Xi'an, 710071, China.
  • Hu S; State Key Laboratory of Materials Processing and Die & Mould Technology, School of Materials Science and Engineering, Huazhong University of Science and Technology, 1037 Luoyu Road, Wuhan, 430074, China. baol@hust.edu.cn.
  • Pan C; School of Chemistry and Chemical Engineering, Jinggangshan University, Ji'an 331000, China.
  • Shen W; State Key Laboratory of Materials Processing and Die & Mould Technology, School of Materials Science and Engineering, Huazhong University of Science and Technology, 1037 Luoyu Road, Wuhan, 430074, China. baol@hust.edu.cn.
  • Guo K; State Key Laboratory of Materials Processing and Die & Mould Technology, School of Materials Science and Engineering, Huazhong University of Science and Technology, 1037 Luoyu Road, Wuhan, 430074, China. baol@hust.edu.cn.
  • Xie YP; State Key Laboratory of Materials Processing and Die & Mould Technology, School of Materials Science and Engineering, Huazhong University of Science and Technology, 1037 Luoyu Road, Wuhan, 430074, China. baol@hust.edu.cn.
  • Bao L; State Key Laboratory of Materials Processing and Die & Mould Technology, School of Materials Science and Engineering, Huazhong University of Science and Technology, 1037 Luoyu Road, Wuhan, 430074, China. baol@hust.edu.cn.
  • Zhang R; Key Laboratory for Green Chemical Process of Ministry of Education, School of Chemical Engineering and Pharmacy, Wuhan Institute of Technology, Wuhan 430205, China. ruizhang@wit.edu.cn.
  • Lu X; State Key Laboratory of Materials Processing and Die & Mould Technology, School of Materials Science and Engineering, Huazhong University of Science and Technology, 1037 Luoyu Road, Wuhan, 430074, China. baol@hust.edu.cn.
Chem Commun (Camb) ; 59(87): 12990-12993, 2023 Oct 31.
Article en En | MEDLINE | ID: mdl-37831442
A difference in encaged non-metallic element (i.e., C2versus O) leads to a clear change of intramolecular interactions and shifts in redox potentials of Lu2C2@C2(13333)-C74 and Lu2O@C2(13333)-C74, as a result of their distinct molecular orbital energy levels. Different from these two endoherals whose HOMOs are located on the cage, experimentally absent Lu2@C2(13333)-C74 possesses a HOMO predominantly delocalized on the internal Lu-Lu bond, accompanied by a much smaller HOMO-LUMO gap, suggesting that the presence of a non-metallic unit broadens the electrochemical gaps and consequently improves the kinetic stability. These findings shed light on the role of non-metallic moieties in clusterfullerenes, providing valuable insights into the stability and properties of metallofullerenes.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Chem Commun (Camb) Asunto de la revista: QUIMICA Año: 2023 Tipo del documento: Article País de afiliación: China Pais de publicación: Reino Unido
Texto completo
Añadir a Mi BVS
Imprimir
XML
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Chem Commun (Camb) Asunto de la revista: QUIMICA Año: 2023 Tipo del documento: Article País de afiliación: China Pais de publicación: Reino Unido