Mostrar el registro sencillo del ítem

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

dc.contributor.authorPino-Rios R.
dc.contributor.authorCárdenas-Jirón G.
dc.contributor.authorRuiz L.
dc.contributor.authorTiznado W.
dc.date.accessioned2020-09-02T22:25:51Z
dc.date.available2020-09-02T22:25:51Z
dc.date.issued2019
dc.identifier10.1002/open.201800238
dc.identifier.citation8, 3, 321-326
dc.identifier.issn21911363
dc.identifier.urihttps://hdl.handle.net/20.500.12728/5807
dc.descriptionIn 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. ©2019 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA.
dc.language.isoen
dc.publisherWiley-VCH Verlag
dc.subjectaromaticity
dc.subjectbifurcation analysis
dc.subjectinduced magnetic field
dc.subjectmagnetic criteria
dc.subjecttopological analysis
dc.titleInterpreting Aromaticity and Antiaromaticity through Bifurcation Analysis of the Induced Magnetic Field
dc.typeArticle


Ficheros en el ítem

Thumbnail
Nombre:
item_2-s2.0-85063637749.pdf
Tamaño:
2.208Kb
Formato:
PDF
Ver/

Este ítem aparece en la(s) siguiente(s) colección(ones)

Mostrar el registro sencillo del ítem