Prediction of the ground state for indenofluorene-type systems with Clar's π-sextet model-Reference-Cited by-同舟云学术

Prediction of the ground state for indenofluorene-type systems with Clar's π-sextet model

Published:2024 Issue:34 Volume:15 Page:13676-13687
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

George Gibu¹^ORCID,Stasyuk Anton J.¹²³^ORCID,Solà Miquel¹^ORCID

Affiliation:

1. Institut de Química Computacional i Catàlisi, Departament de Química, Universitat de Girona, C/Maria Aurèlia Capmany 69, 17003 Girona, Catalonia, Spain

2. Faculty of Chemistry, University of Warsaw, Pasteura 1, 02-093 Warsaw, Poland

3. Departament de Farmàcia i Tecnologia Farmacèutica, i Fisicoquímica, Facultat de Farmàcia i Ciències de l'Alimentació, Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona (UB), Av. Joan XXIII 27-31, Barcelona, Spain

Abstract

The Ground State Stability (GSS) rule predicts the ground state of indenofluorene-type systems: a triplet is favored if the open-shell (OS) form has double or more the number of π-sextets as the closed-shell form; otherwise, an OS singlet is favored.

Funder

Agència de Gestió d'Ajuts Universitaris i de Recerca

Ministerio de Ciencia e Innovación

Infrastruktura PL-Grid

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2024/SC/D4SC03465A

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