Evidence map›Paper›PMID 38564015›Full record

ArticleJournal of molecular modeling2024

Absorption spectra of p-nitroaniline derivatives: charge transfer effects and the role of substituents.

Matheus Máximo-Canadas, Itamar Borges

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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 5 papers.

0numbers the graph read from it
0cells of the map it votes in
5citing papers in PubMed
1.2field-weighted citation impact, top 24% of its field
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

5 citing papers in PubMed, 10 citations in OpenAlex.

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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

2 authors at 1 institution in 1 country.

Matheus Máximo-CanadasDepartamento de Química, Instituto Militar de Engenharia (IME), Praça General Tibúrcio, 80, Rio de Janeiro, RJ, 22290-270, Brazil.
Itamar BorgesDepartamento de Química, Instituto Militar de Engenharia (IME), Praça General Tibúrcio, 80, Rio de Janeiro, RJ, 22290-270, Brazil. itamar@ime.eb.br.
Military Institute of Engineering · BR

Funding

Conselho Nacional de Desenvolvimento Científico e Tecnológico 304148/2018-0 and 409447/2018-8Fundação Carlos Chagas Filho de Amparo à Pesquisa do Estado do Rio de Janeiro E26/201.197/2021
6 · The paper itself

Abstract

contextPush-pull compounds are model systems and have numerous applications. By changing their substituents, properties are modified and new molecules for different applications can be designed. The work investigates the gas-phase electronic absorption spectra of 15 derivatives of push-pull para-nitroaniline (pNA). This molecule has applications in pharmaceuticals, azo dyes, corrosion inhibitors, and optoelectronics. Both electron-donor and electron-withdrawing groups were investigated. Employing machine learning-derived Hammett's constants σ

methodsWe investigated theoretically employing the second-order algebraic diagrammatic construction (ADC(2)) ab initio wave function and time-dependent density functional theory (TDDFT) the gas-phase electronic absorption spectra of 15 derivatives of p-nitroaniline (pNA). The investigated substituents include both electron-donor (C

Indexed as

ADC(2) ab initio wave functionElectronic absorption spectraHammett’s substituent theoryIntramolecular charge transfer (ICT)p–Nitroaniline

Identifiers

PMID38564015
OpenAlexW4393431372

What OpenQuestion holds

Textmetadata
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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.