Autor según el artículo: Yang W; Abella L; Wang Y; Li X; Gu J; Poblet JM; Rodríguez-Fortea A; Chen N

Departamento: Química Física i Inorgànica

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

Palabras clave: Transition-metal Single-molecule magnet Selective synthesis Oxide cluster Metal nitride clusterfullerenes Endohedral metallofullerenes Electron-spin Crystallographic characterization Chemical insight Carbide metallofullerenes

Resumen: © 2018 American Chemical Society. Mixed-metal cluster fullerenes have been extensively studied in recent years for their rich structural variability of the encaged clusters and have shown great potential in applied studies such as biomedicine and molecular electronic devices. However, the studies in this field have mostly concentrated on the nitride cluster fullerene, and very few other types of mixed-metal cluster fullerenes have been reported so far. Herein, we report the synthesis and isolation of the first mixed-metal oxide cluster fullerene, ScGdO@C82, and a novel mixed dimetallic carbide cluster fullerene, ScGdC2@C82. Spectroscopic and electrochemical studies combined with density functional theory (DFT) calculations assigned the molecular structure of the two cluster fullerenes (CFs) to ScGdO@C3v(8)-C82 and ScGdC2@C2v(9)-C82, respectively. DFT calculations also suggested that these two mixed-metal clusters are likely to be found in any of the three isolated pentagon rule Cs(6)-C82, C3v(8)-C82 and/or C2v(9)-C82 cages. The electrochemical studies show that the electrochemical gap of ScGdO@C3v(8)-C82 and ScGdC2@C2v(9)-C82 are 1.49 and 1.08 V. Moreover, comparative studies of ScGdO@C3v(8)-C82 and Sc2O@C3v(8)-C82, ScGdC2@C2v(9)-C82 and Sc2C2@C2v(9)-C82 showed that, despite their close structural resemblance, the replacement of one Sc ion by a Gd ion resulted in notable changes in their electrochemical behaviors as well as their 45Sc NMR spectra.

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/

ISSN: 00201669

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: 2023-02-18

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

Enlace a la fuente original: https://pubs.acs.org/doi/10.1021/acs.inorgchem.8b01646

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

Referencia al articulo segun fuente origial: Inorganic Chemistry. 57 (18): 11597-11605

Referencia de l'ítem segons les normes APA: Yang W; Abella L; Wang Y; Li X; Gu J; Poblet JM; Rodríguez-Fortea A; Chen N (2018). Mixed Dimetallic Cluster Fullerenes: ScGdO@ C3v(8)-C82 and ScGdC2@ C2v(9)-C82. Inorganic Chemistry, 57(18), 11597-11605. DOI: 10.1021/acs.inorgchem.8b01646

DOI del artículo: 10.1021/acs.inorgchem.8b01646

Entidad: Universitat Rovira i Virgili

Año de publicación de la revista: 2018

Tipo de publicación: Journal Publications