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
Autor
Charistos N.D.
Muñoz-Castro A.
Sigalas M.P.
Resumen
The induced magnetic fields originating from the π system of planar conjugated polycyclic hydrocarbons and spherical fullerenes are accurately reproduced by their corresponding hydrogen skeletal models (HSMs). Moreover, the individual contribution per molecular orbital is also reproduced unraveling simple symmetry rules related to canonical molecular orbitals. Hence, fast, handy and accurate 3D visualization of shielding and deshielding cones is realized, enabling the interpretation of global and local π aromaticity and antiaromaticity of PAHs and spherical species in a simple and concise manner to facilitate further interpretations of large sized hydrocarbon systems. © 2019 the Owner Societies.
Colecciones
Ítems relacionados
Mostrando ítems relacionados por Título, autor o materia.
-
Article
Canonical orbital contributions to the magnetic fields induced by global and local diatropic and paratropic ring currents (2020)
Charistos N.D.; Papadopoulos A.G.; Nikopoulos T.A.; Muñoz-Castro A.; Sigalas M.P. (John Wiley and Sons Inc., 2017) -
Article
Aromatic character of O h -C 24 N 24 . A cavernous nitride fullerene bearing N 4 -macrocycle motifs (2020)
Charistos N.D.; Jin P.; Muñoz-Castro A. (John Wiley and Sons Inc., 2019) -
Article
Interplay Between Planar and Spherical Aromaticity: Shielding Cone Behavior in Dual Planar-Planar, Planar-Spherical and Spherical-Spherical Aromatics (2020)
Muñoz-Castro A. (Wiley-VCH Verlag, 2020)