Synthesis and Characterization of Two Isomers of Th@C-82: Th@C-2v(9)-C-82 and Th@C-2(5)-C-82

Identifier:  imarina:9226408

Handle: https://hdl.handle.net/20.500.11797/imarina9226408

Authors:  Meng, QY; Morales-Martínez, R; Zhuang, JX; Yao, YR; Wang, YF; Feng, L; Poblet, JM; Rodríguez-Fortea, A; Chen, N

Abstract:
Actinide endohedral fullerenes have demonstrated remarkably different physicochemical properties compared to their lanthanide analogues. In this work, two novel isomers of Th@C-82 were successfully synthesized, isolated, and fully characterized by mass spectrometry, X-ray single crystallography, UV-vis-NIR spectroscopy, Raman spectroscopy, and cyclic voltammetry. The molecular structures of the two isomers were determined unambiguously as Th@C-2v(9)-C-82 and Th@C-2(5)-C-82 by single-crystal X-ray diffraction analysis. Raman and UV-vis-NIR spectroscopies further confirm the assignment of the cage isomers. Electrochemical gaps suggest that both Th@C-2v(9)-C-82 and Th@ C-2(5)-C-82 possess a stable closed-shell electronic structure. The computational results further confirm that Th@C-2v(9)-C-82 and Th@ C-2(5)-C-82 exhibit a unique four-electron charge transfer from the metal to the carbon cage and are among the most abundant isomers of Th@C-82.