The pseudo-π model of the induced magnetic field: fast and accurate visualization of shielding and deshielding cones in planar conjugated hydrocarbons and spherical fullerenes

Abstract

Hydrogen skeletal models accurately reproduce the π-induced magnetic field of planar PAHs and spherical fullerenes.

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

“…al. 14 showed that the pseudo-π model also mimics the π-component for B ind ( pπ B ind ). They noted that the value of B ind z computed using the pseudo-π approach ( pπ B ind z)…”

“…Interestingly, the main features of the induced magnetic field can also be reproduced by the pseudo-π model. 14 So, the pseudo-π model offers a cheap and straightforward way to estimate the π-component of the ring-current strengths and the induced magnetic field in large carbon structures.…”

Induced magnetic field in sp-hybridized carbon rings: analysis of double aromaticity and antiaromaticity in cyclo[2N]carbon allotropes

“…In turn, the paratropic response of HOMOs originates from symmetry allowed rotational excitations to unoccupied orbitals and its magnitude depends on the energy gap and the overlap of interacting orbitals. 43,44,46,[58][59][60] In C 4n rings, the HOMO and LUMO of both out-of-plane and in-plane orientations are non-degenerate MOs with the same number of n nodal planes and the same symmetry. Hence the symmetry allowed HOMO out/in -LUMO out/in excitations, rotating the HOMOs by an angle of 2p/4n, to lead to an optimum overlap producing maximum paratropic response.…”

“…[34][35][36] We perform a detailed analysis of the magnetic response of C 2N (N = 3-14) rings which is directly related to the aromatic/antiaromatic behavior, [37][38][39][40][41][42] by means of canonical orbital contributions to the induced magnetic field (CMO-IMF) that allows the through-space visualization of shielding and deshielding cones induced by different sets of orbitals, as well as from each CMO. [43][44][45][46] Hence the magnetic field induced from each p out and p in set was visualized for polyynic and cumulenic geometries of C 4n+2 rings, as well as for those of C 4n rings, revealing the trends of the magnetic response of each set of MOs and the effect of ring size, bond length and bond angle. Our results show that polyynic geometries induce a cumulative magnetic field from both sets which is comparable to annulenes and declines with the evolution of ring size, whereas cumulenes induce a much stronger magnetic field independent of the ring size.…”

Symmetry Collapse due to the Presence of Worm-Aromaticity in Ge244-

“…yand x-axis), the three shielding cones are aligned similar to the anthracene molecule featuring three fused aromatic rings. 31 Such features are retained under arbitrary orientations of the applied eld, denoting how the three adjacent shielding cones evolve under rotation (Fig. S9).…”