Evidence map›Paper›PMID 38558272›Full record

ArticleJournal of molecular modeling2024

Chemical modification and doping of poly(p-phenylenes): A theoretical study.

Paulo Henrique S Paulino, Luciana Guimarães, Clebio S Nascimento

Abstract read
PubMed Publisher
In one paragraph

Article in Journal of molecular modeling, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.

0numbers the graph read from it
0cells of the map it votes in
1citing 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

1 citing paper in PubMed.

  1. Article
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.

Paulo Henrique S PaulinoGrupo de Pesquisa Em Química Computacional Aplicada (GPQCA), Departamento de Ciências Naturais (DCNAT), Universidade Federal de São João Del-Rei (UFSJ), Campus Dom BoscoSão João Del Rei, Minas Gerais, 36301-160, Brazil.
Luciana GuimarãesGrupo de Pesquisa Em Química Computacional Aplicada (GPQCA), Departamento de Ciências Naturais (DCNAT), Universidade Federal de São João Del-Rei (UFSJ), Campus Dom BoscoSão João Del Rei, Minas Gerais, 36301-160, Brazil.
Clebio S NascimentoGrupo de Pesquisa Em Química Computacional Aplicada (GPQCA), Departamento de Ciências Naturais (DCNAT), Universidade Federal de São João Del-Rei (UFSJ), Campus Dom BoscoSão João Del Rei, Minas Gerais, 36301-160, Brazil. clebio@ufsj.edu.br.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

contextConjugated polymers (CPs) have been recognized as promising materials for the manufacture of electronic devices. However, further studies are still needed to enhance the electrical conductivity of these type of organic materials. The two main strategies for achieving this improvement are the doping process and chemical modification of the polymer chain. Therefore, in this article, we conduct a theoretical investigation, employing DFT calculations to evaluate the structural, energetic, and electronic properties of pristine and push-pull-derived poly(p-phenylene) oligomers (PPPs), as well as the analysis at the molecular level of the polymer doping process. As a primary conclusion, we determined that the PPP oligomer substituted with the push-pull group 4-EtN/CNPhNO

methodsDFT calculations were conducted using the PBE0 functional along with the Pople's split valence 6-31G(d,p) basis set, which includes polarization functions on all atoms (B97D/6-31G(d,p)).

Indexed as

DopingHOMO–LUMO gapPoly(p-phenylene)Push–pull groupsTheoretical Calculations

Identifiers

PMID38558272

What OpenQuestion holds

Textmetadata
Read underepoch 390

Registered trials

None linked

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.