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
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

Pagination

5753-5764

Auteurs

Mesías Orozco-Ic (M)

Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados, Unidad Mérida. Km 6 Antigua Carretera a Progreso. Apdo. Postal 73, Cordemex, 97310, Mérida, Yucatan, México.

Maria Dimitrova (M)

Department of Chemistry, Faculty of Science, University of Helsinki, P.O. Box 55, A. I. Virtasen aukio 1, FIN-00014 Helsinki, Finland.

Jorge Barroso (J)

Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados, Unidad Mérida. Km 6 Antigua Carretera a Progreso. Apdo. Postal 73, Cordemex, 97310, Mérida, Yucatan, México.

Dage Sundholm (D)

Department of Chemistry, Faculty of Science, University of Helsinki, P.O. Box 55, A. I. Virtasen aukio 1, FIN-00014 Helsinki, Finland.

Gabriel Merino (G)

Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados, Unidad Mérida. Km 6 Antigua Carretera a Progreso. Apdo. Postal 73, Cordemex, 97310, Mérida, Yucatan, México.

Classifications MeSH