Core-electron contributions to the magnetic response of molecules with heavy elements and their significance in aromaticity assessments.

ABSTRACT: This study delves into the magnetic response of core electrons and their influence on the global magnetic response of planar and three-dimensional 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 on electron delocalization in the absence of an external perturbation. The study reveals that core electrons significantly contribute to the overall magnetic response, especially to the magnetic shielding, affecting the interpretation of aromaticity. In contrast, the calculation of the electronic aromaticity indices suggests a negligible participation of the core electrons on electron delocalization. Despite their widespread use, the study emphasizes caut

SUBMITTER: Orozco-Ic M 

PROVIDER: S-EPMC11323299 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature