Author, as appears in the article.: Antonio Rodríguez-Fortea; Laura Abella; Marc Mulet-Gas; J. M. Poblet
Department: Química Física i Inorgànica
URV's Author/s: RODRÍGUEZ FORTEA, ANTONIO; Laura Abella; Marc Mulet-Gas; POBLET RIUS, JOSEP MARIA
Keywords: Està en blanc
Abstract: Different structures have been proposed so far for the C92 isomer that encapsulates M3N (M = La, Ce, Pr). We show here that the electrochemical properties of the predicted most abundant (thermodynamic) isomer for La3N@C92 does not agree with experiment. After a systematic search within the huge number of possible C92 isomers, we propose other candidates with larger electrochemical gaps for La3N@C92 before its structure could be finally determined by X-ray crystallography. We do not discard that the thermodynamic isomer could be detected in future experiments though.
Research group: Química Quàntica
Thematic Areas: Química Química Chemistry
licence for use: https://creativecommons.org/licenses/by/3.0/es/
ISSN: 0020-1669
Author identifier: 0000-0001-5884-5629; n/a; 0000-0002-2351-283X; n/a
Record's date: 2016-05-09
Last page: 3306
Journal volume: 55
Papper version: info:eu-repo/semantics/submittedVersion
Link to the original source: https://pubs.acs.org/doi/10.1021/acs.inorgchem.5b02414
Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
Article's DOI: 10.1021/acs.inorgchem.5b02414
Entity: Universitat Rovira i Virgili
Journal publication year: 2016
First page: 3302
Publication Type: Article Artículo Article
Repositori URV