Evidence map›Paper›PMID 37901275›Full record

ArticleRSC advances2023

Molecular orbital and topological electron density study of n → π* interactions: amides and thioamides cases.

Flor María Briceño-Vargas, Mariana Quesadas-Rojas, Gumersindo Mirón-López, David Cáceres-Castillo, Rubén M Carballo, Gonzalo J Mena-Rejón, Ramiro F Quijano-Quiñones

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Article in RSC advances, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

0numbers the graph read from it
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0citing papers in PubMed
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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

0 citing papers in PubMed.

No citing paper in PubMed yet.

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

7 authors.

Flor María Briceño-VargasLaboratory of Theoretical Chemistry, Faculty of Chemistry, Autonomous University of Yucatan Merida Yucatan 97069 Mexico ramiro.quijano@correo.uady.mx.ORCID https://orcid.org/0000-0002-6612-7915
Mariana Quesadas-RojasEscuela Nacional de Educación Superior, UNAM Mexico.
Gumersindo Mirón-LópezLaboratory of Nuclear Magnetic Resonance, Faculty of Chemistry, Autonomous University of Yucatan Merida Yucatan 97069 Mexico.
David Cáceres-CastilloLaboratory of Pharmaceutical Chemistry, Faculty of Chemistry, Autonomous University of Yucatan Merida Yucatan 97069 Mexico.
Rubén M CarballoLaboratory of Pharmaceutical Chemistry, Faculty of Chemistry, Autonomous University of Yucatan Merida Yucatan 97069 Mexico.
Gonzalo J Mena-RejónLaboratory of Pharmaceutical Chemistry, Faculty of Chemistry, Autonomous University of Yucatan Merida Yucatan 97069 Mexico.
Ramiro F Quijano-QuiñonesLaboratory of Theoretical Chemistry, Faculty of Chemistry, Autonomous University of Yucatan Merida Yucatan 97069 Mexico ramiro.quijano@correo.uady.mx.ORCID https://orcid.org/0000-0003-2671-8195

Funding

Resource for Biocomputing Visualization and InformaticsP41GM103311 · NIGMS · UNIVERSITY OF CALIFORNIA, SAN FRANCISCO · PI FERRIN, THOMAS E · 2012 to 2017
$8.2M
NIGMS NIH HHS P41 GM103311
6 · The paper itself

Abstract

The n → π* interactions were studied in amides and thioamides systems models, through the analysis of the electron density topology along with the Natural Bonding Orbital (NBO) approach. The effect of the dispersion terms was assessed using different DFT functionals. The NBO, independent gradient model (IGM), and the analysis of the reduced density gradient outcomes show that dispersion forces play a significant role in the strength of n → π* interactions. The IGM results indicate that δ

Identifiers

PMID37901275
PMCPMC10600513

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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.