Interpreting Aromaticity and Antiaromaticity through Bifurcation Analysis of the Induced Magnetic Field

Vista sencilla de ítem
dc.contributor.authorPino-Rios, Ricardo
dc.contributor.authorCárdenas-Jirón, Gloria
dc.contributor.authorRuiz, Lina
dc.contributor.authorTiznado, William
dc.date.accessioned2023-08-07T21:46:15Z
dc.date.available2023-08-07T21:46:15Z
dc.date.issued2019-03
dc.descriptionIndexación Scopuses
dc.description.abstractIn 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.es
dc.identifier.citationChemistryOpen Volume 8, Issue 3, Pages 321 - 326 March 2019es
dc.identifier.doi10.1002/open.201800238en
dc.identifier.issn2191-1363
dc.identifier.urihttps://repositorio.unab.cl/xmlui/handle/ria/52302
dc.language.isoenes
dc.publisherChemistryOpenes
dc.rights.licenseAttribution-NonCommercial 4.0 International (CC BY-NC 4.0)en
dc.rights.urihttps://creativecommons.org/licenses/by-nc/4.0/en
dc.subjectaromaticityes
dc.subjectbifurcation analysises
dc.subjectinduced magnetic fieldes
dc.subjectmagnetic criteriaes
dc.titleInterpreting Aromaticity and Antiaromaticity through Bifurcation Analysis of the Induced Magnetic Fieldes
dc.typeArtículoes
Archivos
Bloque original
Mostrando 1 - 1 de 1
No hay miniatura disponible
Nombre:
ChemistryOpen - 2019 - Pino‐Rios.pdf
Tamaño:
2.74 MB
Formato:
Adobe Portable Document Format
Descripción:
TEXTO COMPLETO EN INGLÉS
Descargar
Bloque de licencias
Mostrando 1 - 1 de 1
No hay miniatura disponible
Nombre:
license.txt
Tamaño:
1.71 KB
Formato:
Item-specific license agreed upon to submission
Descripción:
Descargar
Colecciones
FCE - Artículos de Revista