Theoretical NMR nJ(13C,13C) Scalar Couplings as Probes to Study Diamagnetic Ring Currents in Fullerenes

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In this work J(13C,13C) coupling constants and the principal components of nuclear magnetic shielding constants in the C60, C70, and C60 ( 6 - ) fullerenes are calculated at the B3LYP/cc-pCVDZ-sd level using optimized B3LYP/cc-pCVDZ geometries. Indirect spin-spin couplings are utilized to study loca...

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Detalles Bibliográficos
Autores principales:	Contreras, Rubén Horacio, Peralta, Juan Ernesto, Barone, Verónica, Scuseria, Gustavo E.
Publicado:	2005
Acceso en línea:	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00653276_v48_n_p127_Contreras http://hdl.handle.net/20.500.12110/paper_00653276_v48_n_p127_Contreras
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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