Autor según el artículo: Meng, Qingyu; Morales-Martinez, Roser; Zhuang, Jiaxin; Yao, Yang-Rong; Wang, Yaofeng; Feng, Lai; Poblet, Josep M.; Rodriguez-Fortea, Antonio; Chen, Ning;

Departamento: Química Física i Inorgànica

Autor/es de la URV: Poblet Rius, Josep Maria / Rodríguez Fortea, Antonio

Palabras clave: X ray powder diffraction X ray crystallography Uv-vis-nir spectroscopy Thorium metallography Synthesis and characterizations Single crystals Single crystal x-ray diffraction analysis Raman Physicochemical properties Near infrared spectroscopy Metallofullerenes Mass spectrometry Isomers Infrared devices Four electrons Endohedral fullerenes Endohedral fullerene Electronic structure Cyclic voltammetry Computational results Closed shells Charge transfer Carbon cages

Resumen: 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.

Áreas temáticas: Química Physical and theoretical chemistry Medicina i Materiais Interdisciplinar Inorganic chemistry General medicine Farmacia Engenharias iii Engenharias ii Engenharias i Ciências biológicas iii Ciências biológicas ii Ciências biológicas i Ciências agrárias i Chemistry, inorganic & nuclear Chemistry (miscellaneous) Biotecnología Astronomia / física

Acceso a la licencia de uso: https://creativecommons.org/licenses/by/3.0/es/

Direcció de correo del autor: antonio.rodriguezf@urv.cat josepmaria.poblet@urv.cat

Identificador del autor: 0000-0001-5884-5629 0000-0002-4533-0623

Fecha de alta del registro: 2023-02-19

Versión del articulo depositado: info:eu-repo/semantics/acceptedVersion

Enlace a la fuente original: https://pubs.acs.org/doi/10.1021/acs.inorgchem.1c01496

URL Documento de licencia: http://repositori.urv.cat/ca/proteccio-de-dades/

Referencia al articulo segun fuente origial: Inorganic Chemistry. 60 (15): 11496-11502

Referencia de l'ítem segons les normes APA: Meng, Qingyu; Morales-Martinez, Roser; Zhuang, Jiaxin; Yao, Yang-Rong; Wang, Yaofeng; Feng, Lai; Poblet, Josep M.; Rodriguez-Fortea, Antonio; Chen, Ni (2021). Synthesis and Characterization of Two Isomers of Th@C-82: Th@C-2v(9)-C-82 and Th@C-2(5)-C-82. Inorganic Chemistry, 60(15), 11496-11502. DOI: 10.1021/acs.inorgchem.1c01496

DOI del artículo: 10.1021/acs.inorgchem.1c01496

Entidad: Universitat Rovira i Virgili

Año de publicación de la revista: 2021

Tipo de publicación: Journal Publications