“Core-electron contributions to the magnetic response of molecules with heavy elements”

Magnetic fields induce current densities in all atoms and molecules. In cyclic molecules the induced current density flows creating ring currents, which in turn produces an induced magnetic field that, depending on the direction of the current, points parallel or antiparallel to the external field. These fields represent the molecular magnetic response to an external magnetic field, which is of significant interest because it works as a molecular fingerprint. In this talk, we analyze the magnetic response of core electrons and its influence on the global magnetic response of systems containing heavy elements, employing the removing valence electron (RVE) approximation. We also explore electronic aromaticity indices to understand the potential role of core electrons. The analysis comprises planar and three-dimensional molecular systems, considering the applicability and limitation of the RVE approach. The study reveals that core electrons significantly contribute to the magnetic response, especially to the magnetic shielding, affecting the interpretation of aromaticity. The study emphasizes caution in labeling systems as strongly aromatic based solely on shielding function computations. Thus, the magnetic response of core electrons requires careful consideration, and multiple criteria complement each other for a comprehensive understanding, particularly in systems with heavy elements and intricate structures.

Transmisión en vivo vía bit.ly/YouTube_ICF

Participante: Dr. Mesías Orozco-Ic

Institución: Instituto de Ciencias Físicas, UNAM

Fecha y hora: Este evento terminó el Miércoles, 16 de Octubre de 2024