Artículo
Relativistic and quantum electrodynamics effects on NMR shielding tensors of Tl X ( X = H, F, Cl, Br, I, At) molecules
Fecha de publicación:
14/08/2024
Editorial:
American Institute of Physics
Revista:
Journal of Chemical Physics
ISSN:
0021-9606
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
The results of relativistic calculations of nuclear magnetic resonance shielding tensors (σ) for the thallium monocation (Tl+), thallium hydride (TlH), and thallium halides (TlF, TlCl, TlBr, TlI, and TlAt) are presented as obtained within a four-component polarization propagator formalism and a two-component linear response approach within the zeroth-order regular approximation. In addition to a detailed analysis of relativistic effects performed in this work, some quantum electrodynamical (QED) effects on those nuclear magnetic resonance shieldings and other small contributions are estimated. A strong dependence of σ(Tl) on the bonding partner is found, together with a very weak dependence of QED effects with them. In order to explain the trends observed, the excitation patterns associated with relativistic ee (or paramagnetic-like) and pp (or diamagnetic-like) contributions to σ are analyzed. For this purpose, the electronic spin-free and spin-dependent contributions are separated within the two-component zeroth-order regular approximation, and the influence of spin–orbit coupling on involved molecular orbitals is studied, which allows for a thorough understanding of the underlying mechanisms.
Palabras clave:
RELATIVISTIC EFFECTS
,
QUANTUM ELECTRODYNAMICS
,
NMR SHIELDING
Archivos asociados
Licencia
Identificadores
Colecciones
Articulos(IMIT)
Articulos de INST.DE MODELADO E INNOVACION TECNOLOGICA
Articulos de INST.DE MODELADO E INNOVACION TECNOLOGICA
Citación
Koziol, Karol; Aucar, Ignacio Agustín; Gaul, Konstantin; Berger, Robert; Aucar, Gustavo Adolfo; Relativistic and quantum electrodynamics effects on NMR shielding tensors of Tl X ( X = H, F, Cl, Br, I, At) molecules; American Institute of Physics; Journal of Chemical Physics; 161; 6; 14-8-2024; 1-18
Compartir
Altmétricas