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- W4386866907 abstract "Since the isolation of the first endohedral metallofullerene La@C 82 , 1 intensive research has been devoted to this family of compounds that encapsulate metal atoms or clusters in their inner void space. 2 Recently, the first metallofullerene containing an actinide, Th@C 82 , was isolated and characterized. 3 Other mono-actinidofullerenes as non-IPR U@C 80 , Th@C 80 and U@C 76 ; or IPR U@C 82 , U@C 84 , U@C 86 , Th@C 80 and Th@C 82 have been also characterized. 4 In mono-actinidofullerenes, the actinide tends to have oxidation state +4, which involves an important metal-cage interaction with significant covalent contributions. This feature makes them different from lanthanofullerenes, where the metal is usually with oxidation state +3. Consequently, the electronic structure, properties as well as reactivity of actinidofullerenes are expected to be different compared to their lanthanide counterparts. We here analyze with computations at DFT level the exohedral functionalization of mono-actinidofullerenes for some typical addition and radical reactions, being able to explain their characteristic regioselectivity. References Chai, Y.; Cuo, T.; Jin, C.; Haufler, R. E.; Felipe Chibante, L. P.; Fure, J.; Wang, L.; Alford, J. M.; Smalley, R. E. J. Phys. Chem. 1991 , 95 , 7564-7568. Popov, A. A.; Yang, S.; Dunsch, L. Chem. Rev. 2013, 113 , 5989-6113. Wang, Y.; Morales-Martínez, R.; Zhang, X.; Yang, W.; Wang, Y.; Rodriguez-Fortea, A.; Poblet, J. M.; Feng, L.; Wang, S.; Chen, N. J . Am. C hem. Soc. 2017 , 139 , 5110-5116. a) Cai, W.; Abella, L.; Zhuang, J.; Zhang, X.; Feng, L.; Wang, Y.; Morales-Martínez, R.; Esper, R.; Boero, M.; Metta-Magaña, A.; Rodriguez-Fortea, A.; Poblet, J. M.; Echegoyen, L.; Chen, N. J. Am. Chem. Soc. 2018 , 140 , 18039-18050; b) Yao, Y.-R.; Roselló, Y.; Ma, L.; Puente Santiago, A. R.; Metta-Magaña, A.; Chen, N.; Rodriguez-Fortea, A.; Poblet, J. M.; Echegoyen, L. J. Am. Chem. Soc. 2021 , 143 , 15309-15318; c) Yan, Y.; Morales-Martinez, R.; Zhuang, J.; Yao, Y.-R.; Li, X.; Poblet, J. M.; Rodriguez-Fortea, A.; Chen, N. Chem. Commun. 2021 , 57 , 6624-6627; d) Meng, Q.; Morales-Martínez, R.; Zhuang, J.; Yao, Y.-R.; Wang, Y.; Feng, L.; Poblet, J. M.; Rodriguez-Fortea, A.; Chen, N. Inorg. Chem. 2021 , 60 , 11496-11502." @default.
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- W4386866907 date "2023-08-28" @default.
- W4386866907 modified "2023-10-16" @default.
- W4386866907 title "(Invited) Exohedral Functionalization in Actinide Mono-Metallofullerenes: Computations Are Able to Explain Experiments" @default.
- W4386866907 doi "https://doi.org/10.1149/ma2023-01121282mtgabs" @default.
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