Evidence map›Paper›PMID 37725189›Full record

ArticleJournal of molecular modeling2023

Theoretical investigation of anion perfluorocubane.

Guilherme Ferreira Martins, Thiago Sampaio Castro, Daví Alexsandro Cardoso Ferreira

Abstract read
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In one paragraph

Article in Journal of molecular modeling, 2023. 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
  2. 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.

Guilherme Ferreira MartinsInstituto de Química, Laboratório de Dinâmica e Reatividade Molecular, Universidade de Brasília, Campus Universitário Darcy Ribeiro, Asa Norte, Brasília-DF, CEP, 70910-900, Brazil.
Thiago Sampaio CastroInstituto de Química, Laboratório de Dinâmica e Reatividade Molecular, Universidade de Brasília, Campus Universitário Darcy Ribeiro, Asa Norte, Brasília-DF, CEP, 70910-900, Brazil.
Daví Alexsandro Cardoso FerreiraInstituto de Química, Laboratório de Dinâmica e Reatividade Molecular, Universidade de Brasília, Campus Universitário Darcy Ribeiro, Asa Norte, Brasília-DF, CEP, 70910-900, Brazil. quantum_foton@hotmail.com.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

contextIn this work, we did a theoretical exploration of C

methodsGeometry optimization calculations were carried out, for all monomer structures using the hybrid functional B3LYP-D3 and the 6-31+G(d,p) basis set. To determine the formation thermochemistry of the ions, electronic energy corrections was performed using the DLPNO-CCSD(T)/aug-cc-pVTZ/C method. Starting from the optimised forms, shielding, nuclear magnetic resonance (NMR) spectra employing gauge-independent atomic orbital (GIAO), and NBO calculations were performed for these monomers, using the PBE0 functional and the pCSseg-2 atomic basis set. The magnetochemical analysis of ring currents was performed using the GIMIC formalism. For the topological analysis, it was applied the combination DLPNO-CCSD(T)/aug-cc-pVTZ/C, previously used for correcting the electronic energy.

Indexed as

Magnetically induced current densityNatural bond orbital (NBO)Non-covalent interactions (NCI)PerfluorocubaneQuantum theory of atoms in molecules (QTAIM)

Identifiers

PMID37725189

What OpenQuestion holds

Textmetadata
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Registered trials

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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.