DFT calculations of 29Si-NMR chemical shifts in Ru(II) silyl complexes: searching for trends and accurate values.
Dalton Trans
; 40(42): 11321-6, 2011 Nov 14.
Article
en En
| MEDLINE
| ID: mdl-21975698
ABSTRACT
The (29)Si chemical shifts in a series of closely related Ru(II) silyl complexes have been calculated by DFT methods and compared to the experimental values. The factors that lead to possible discrepancies between experimental and calculated values have been identified. It is shown that it is necessary to include the spin-orbit coupling associated with the relativistic effects of the heavy atoms for quantitative agreement with observed chemical shifts but trends are reasonably reproduced when the calculations do not include this correction. An NBO analysis of the NMR contributions from the bonds to Si and the Si core shows the greater importance of the former and a fine tuning originating from the latter.
Texto completo:
1
Base de datos:
MEDLINE
Tipo de estudio:
Prognostic_studies
Idioma:
En
Revista:
Dalton Trans
Asunto de la revista:
QUIMICA
Año:
2011
Tipo del documento:
Article
País de afiliación:
Francia