Evidence map›Paper›PMID 39211490›Full record

ArticleChemical science2024

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

Gibu George, Anton J Stasyuk, Miquel Solà

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In one paragraph

Article in Chemical science, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.

0numbers the graph read from it
0cells of the map it votes in
2citing papers in PubMed
–field-weighted citation impact
1 · What the graph read from it

What it found

Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

The trial behind it

Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.

Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.

3 · Its place in the literature

Who cites it

2 citing papers in PubMed.

  1. Article
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4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

3 authors.

Gibu GeorgeInstitut de Química Computacional i Catàlisi, Departament de Química, Universitat de Girona C/Maria Aurèlia Capmany 69 17003 Girona Catalonia Spain miquel.sola@udg.edu antony.stasuk@gmail.com.ORCID https://orcid.org/0000-0003-4701-9860
Anton J StasyukInstitut de Química Computacional i Catàlisi, Departament de Química, Universitat de Girona C/Maria Aurèlia Capmany 69 17003 Girona Catalonia Spain miquel.sola@udg.edu antony.stasuk@gmail.com.ORCID https://orcid.org/0000-0003-1466-8207
Miquel SolàInstitut de Química Computacional i Catàlisi, Departament de Química, Universitat de Girona C/Maria Aurèlia Capmany 69 17003 Girona Catalonia Spain miquel.sola@udg.edu antony.stasuk@gmail.com.ORCID https://orcid.org/0000-0002-1917-7450

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

This study introduces the Ground State Stability (GSS) rule that allows predicting the nature of the ground state of indenofluorene (IF)-type systems from the simple counting of the Clar's π-sextets in the closed- and open-shell configurations. The IF-type system exhibits a triplet ground state when acquiring double or more the number of Clar's π-sextets in the open-shell form relative to the closed-shell form; otherwise, it assumes an open-shell singlet ground state. Performed state-of-the-art DFT calculations and analysis of aromaticity for the systems of interest validate the effectiveness of the proposed rule. We demonstrate that aromaticity plays the most crucial role in determining the ground electronic state for such polycyclic hydrocarbons. The simplicity of the GSS rule makes it a robust strategy for identifying promising systems in the development of indenofluorene-type materials.

Identifiers

PMID39211490
PMCPMC11351611

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.