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 C 2016 and C 2196 ) 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.File list (2) download file view on ChemRxiv pseudo_currents_main1_final_final.pdf (1.73 MiB) download file view on ChemRxiv pseudo_currents_SI.pdf (1.12 MiB)

Helicenes consist of several fused rings twisted around an axis, forming a cylindrical helix, with π‐delocalized electrons in the non‐planar rings. Induced magnetic fields dissecting the orbital contributions of [6]‐, [7]‐, and [14]helicene are discussed. Computations show a deshielding cone produced by the π‐electrons along the helical axis. Unexpectedly, the response of the core electrons produces a shielding cone, which is cumulative and sensitive to the curvature of the systems owing to the overlap of the other ring responses. A warning is provided regarding the evaluation of the delocalization in curved systems in which the x‐ and y‐components of the induced magnetic field become relevant.

Herein we introduce a strategy employing lithium atoms as a scaffold to stabilize an embryo for boron tubes.

The aromaticity of the newly synthesized [12]infinitene is addressed via the analysis of the magnetically induced current density and the induced magnetic field. Our calculations reveal that [12]infinitene responds to...

Orbital contributions to the magnetic response and molecular magnetic properties depend on the method used to compute them. Here, we show that dissecting nuclear magnetic shielding tensors using natural localized...