Interpreting Aromaticity and Antiaromaticity through Bifurcation Analysis of the Induced Magnetic Field
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Fecha
2019-03
Profesor/a Guía
Facultad/escuela
Idioma
en
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Título del volumen
Editor
ChemistryOpen
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Licencia CC
Attribution-NonCommercial 4.0 International (CC BY-NC 4.0)
Licencia CC
https://creativecommons.org/licenses/by-nc/4.0/
Resumen
In all molecules, a current density is induced when the molecule is subjected to an external magnetic field. In turn, this current density creates a particular magnetic field. In this work, the bifurcation value of the induced magnetic field is analyzed in a representative set of aromatic, non-aromatic and antiaromatic monocycles, as well as a set of polycyclic hydrocarbons. The results show that the bifurcation value of the ring-shaped domain adequately classifies the studied molecules according to their aromatic character. For aromatic and nonaromatic molecules, it is possible to analyze two ring-shaped domains, one diatropic (inside the molecular ring) and one paratropic (outside the molecular ring). Meanwhile, for antiaromatic rings, only a diatropic ring-shaped domain (outside the molecular ring) is possible to analyze, since the paratropic domain (inside the molecular ring) is irreducible with the maximum value (attractor) at the center of the molecular ring. In some of the studied cases, i. e., in heteroatomic species, bifurcation values do not follow aromaticity trends and present some inconsistencies in comparison to ring currents strengths, showing that this approximation provides only a qualitative estimation about (anti)aromaticity.
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Indexación Scopus
Palabras clave
aromaticity, bifurcation analysis, induced magnetic field, magnetic criteria
Citación
ChemistryOpen Volume 8, Issue 3, Pages 321 - 326 March 2019
DOI
10.1002/open.201800238