Evidence map›Paper›PMID 32257322›Full record

ArticleRoyal Society open science2020

Mechanistic investigations on Pinnick oxidation: a density functional theory study.

Aqeel A Hussein, Azzam A M Al-Hadedi, Alaa J Mahrath, Gamal A I Moustafa, Faisal A Almalki, Alaa Alqahtani, Sergey Shityakov, Moaed E Algazally

Abstract read
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In one paragraph

Article in Royal Society open science, 2020. 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. Access and Modulation of Substituted Pyrrolo[3,4-Molecules (Basel, Switzerland) · 2023
    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

8 authors.

Aqeel A HusseinFaculty of Dentistry, University of Al-Ameed, Karbala PO Box 198, Iraq.ORCID 0000-0002-9259-9609
Azzam A M Al-HadediDepartment of Chemistry, Faculty of Science, University of Mosul, Mosul, Iraq.
Alaa J MahrathDepartment of Chemistry and Biochemistry, College of Medicine, University of Babylon, Babylon, Iraq.
Gamal A I MoustafaDepartment of Chemistry, University of Southampton, Southampton, Hampshire SO17 1BJ, UK.
Faisal A AlmalkiDepartment of Pharmaceutical Chemistry, Faculty of Pharmacy, Umm Al-Qura University, Makkah 21955, Saudi Arabia.ORCID 0000-0003-4048-1526
Alaa AlqahtaniDepartment of Pharmaceutical Chemistry, Faculty of Pharmacy, Umm Al-Qura University, Makkah 21955, Saudi Arabia.
Sergey ShityakovDepartment of Anesthesia and Critical Care, University of Würzburg, 97080 Würzburg, Germany.
Moaed E AlgazallyFaculty of Dentistry, University of Al-Ameed, Karbala PO Box 198, Iraq.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

A computational study on Pinnick oxidation of aldehydes into carboxylic acids using density functional theory (DFT) calculations has been evaluated with the (SMD)-M06-2X/aug-pVDZ level of theory, leading to an important understanding of the reaction mechanism that agrees with the experimental observations and explaining the substantial role of acid in driving the reaction. The DFT results elucidated that the first reaction step (FRS) proceeds in a manner where chlorous acid reacts with the aldehyde group through a distorted six-membered ring transition state to give a hydroxyallyl chlorite intermediate that undergoes a pericyclic fragmentation to release the carboxylic acid as a second reaction step (SRS).

Indexed as

density functional theory simulationsmolecular dynamicsmolecular orbital theoryoxidationPinnick oxidationtransition state

Identifiers

PMID32257322
PMCPMC7062072

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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.