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

dc.contributor.author	Charistos N.D.
dc.contributor.author	Muñoz-Castro A.
dc.contributor.author	Sigalas M.P.
dc.date.accessioned	2020-09-02T22:14:50Z
dc.date.available	2020-09-02T22:14:50Z
dc.date.issued	2019
dc.identifier	10.1039/c9cp00836e
dc.identifier.citation	21, 11, 6150-6159
dc.identifier.issn	14639076
dc.identifier.uri	https://hdl.handle.net/20.500.12728/4012
dc.description	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.
dc.language.iso	en
dc.publisher	Royal Society of Chemistry
dc.title	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
dc.type	Article

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