NMR 3J(C1,H3) couplings in 1-X-bicyclo[1.1.1]pentanes. FPT-DFT and NBO studies of hyperconjugative interactions and heavy atom substituent effects

In this work a rationalization of the very large substituent effects on 3J(C1,H3) couplings in 1-X-bicyclo[1.1.1]pentanes is presented. The Fermi contact contribution to such couplings was calculated in a series of 13 X-derivatives within the DFT-B3LYP framework using the finite perturbation theory....

Descripción completa

Detalles Bibliográficos
Autores principales: Barone, Verónica, Peralta, Juan Ernesto, Contreras, Rubén Horacio
Publicado: 2001
Materias:
DFT
NBO
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01928651_v22_n14_p1615_Barone
http://hdl.handle.net/20.500.12110/paper_01928651_v22_n14_p1615_Barone
Aporte de:

Ejemplares similares