These are preliminary reports that have not been peer-reviewed. They should not be regarded as conclusive, guide clinical practice/health-related behavior, or be reported in news media as established information. For more information, please see our FAQs.
2 files

Magnetically Induced Ring-Current Strengths of Planar and Nonplanar Molecules: New Insights from the Pseudo-π Model

submitted on 16.04.2021, 14:20 and posted on 19.04.2021, 05:36 by Mesías Orozco-Ic, Maria Dimitrova, jorge barroso, Dage Sundholm, Gabriel Merino

The π-contribution to the magnetically induced current densities, ring-current strengths, and induced magnetic fields of large planar molecules (as kekulene) and three-dimensional molecules (as [10]cyclophenacene and chiral toroidal nanotubes C2016 and C2196) have been computed using the pseudo-π model with the gauge-including magnetically induced currents method. The magnetic response analysis shows that π-electrons are the main actors of the electron delocalization in carbon systems regardless of their size, suggesting that the π- component of the ring-current strengths can be used for assessing the aromatic character of this kind of molecules. Computations using the pseudo-π model yield current densities and induced magnetic fields that are not contaminated by contributions from core and σ-electrons allowing investigations of large molecular structures as polycyclic aromatic hydrocarbons and cylindrical or toroidal carbon nanotubes.


Email Address of Submitting Author





ORCID For Submitting Author


Declaration of Conflict of Interest

The authors declare that there are no conflicts of interest.