IMIT   21220
INSTITUTO DE MODELADO E INNOVACION TECNOLOGICA
Unidad Ejecutora - UE
congresos y reuniones científicas
Título:
Relativistic and QED effects on NMR spectroscopic parameters
Autor/es:
CARLOS A. GIMÉNEZ; ALEJANDRO F. MALDONADO; GUSTAVO A. AUCAR
Reunión:
Congreso; XXXVII Congreso de Químicos Teóricos de Expresión Latina; 2011
Institución organizadora:
QUITEL
Resumen:
The two most useful NMR spectroscopic parameters, the nuclear
magnetic shielding, σ, and the indirect spin-spin coupling, J, are
powerful sensors for getting reliable information on the molecular
structure (electronic and geometric).
In the last decade there was an extraordinary increase in the
understanding of the electronic origin and magnitude of relativistic
effects on molecular properties, being J and σ between the most
influenced by such effects. They are so large and must be included
in heavy-atom containing molecules in order to reproduce
experimental tendencies. Such effects become more and more
important depending on number of heavy atoms and the weight of
the them.
On the other hand, the QED effects are the next step in the
accuracy and reliable calculations of the NMR spectroscopy
parameters combined with the relativistic ones.
We expose here recent advances in our studies of relativistic and
QED effects on both NMR spectroscopic parameters using the
Relativistic Polarization Propagator Approach (RPPA). We will show
results of calculations of the NMR J and σ on molecules like PbX4
and HHgX (X = H, F, Cl, Br and I). The influence of electron
correlation on these parameters will also be shown.