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

preprint
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.

History

Email Address of Submitting Author

mesiorozco@gmail.com

Institution

CINVESTAV-Mérida

Country

Mexico

ORCID For Submitting Author

0000-0001-7579-0607

Declaration of Conflict of Interest

The authors declare that there are no conflicts of interest.

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