Magnetically Induced Ring-Current Strengths of Planar and Nonplanar Molecules: New Insights from the Pseudo-π Model.
Journal
The journal of physical chemistry. A
ISSN: 1520-5215
Titre abrégé: J Phys Chem A
Pays: United States
ID NLM: 9890903
Informations de publication
Date de publication:
08 Jul 2021
08 Jul 2021
Historique:
pubmed:
24
6
2021
medline:
24
6
2021
entrez:
23
6
2021
Statut:
ppublish
Résumé
The pseudo-π model yields current densities and induced magnetic fields that mimic the π-component, allowing investigations of large molecular structures, whether they are planar or not, at a low computational cost but with high accuracy. Herein the π-contribution to the magnetically induced current densities and induced magnetic fields of large planar molecules and nonplanar molecules (such as [10]cyclophenacene and chiral toroidal nanotubes C
Identifiants
pubmed: 34161099
doi: 10.1021/acs.jpca.1c03555
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM