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

Mostrar todas las versiones(4)

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 local d...

Descripción completa

Guardado en:
Detalles Bibliográficos
Autores principales: Contreras, R.H., Peralta, J.E., Barone, V., Scuseria, G.E.
Formato: SER
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00653276_v48_n1C_p127_Contreras
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

Ejemplares similares

Ejemplares similares