INVESTIGADORES
MALDONADO Alejandro Fabian
congresos y reuniones científicas
Título:
Relativistic and QED effects on NMR spectroscopic parameters
Autor/es:
CARLOS A. GIMÉNEZ; ALEJANDRO F. MALDONADO; GUSTAVO A. AUCAR
Lugar:
Riviera Maya
Reunión:
Congreso; XXXVII Congreso de Quimicos Teoricos de Expresion Latina - QUITEL; 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.