Evidence map›Paper›PMID 30218204›Full record

ArticleJournal of molecular modeling2018

Can molecular and atomic descriptors predict the electrophilicity of Michael acceptors?

Guillaume Hoffmann, Vincent Tognetti, Laurent Joubert

Abstract read
PubMed Publisher
In one paragraph

Article in Journal of molecular modeling, 2018. 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
0cells of the map it votes in
0citing 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

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

3 authors.

Guillaume HoffmannCOBRA UMR 6014 & FR 3038, INSA Rouen, CNRS, Université de Rouen Normandie, 1 rue Tesniére, 76821, Mont St Aignan, France.
Vincent TognettiCOBRA UMR 6014 & FR 3038, INSA Rouen, CNRS, Université de Rouen Normandie, 1 rue Tesniére, 76821, Mont St Aignan, France. vincent.tognetti@univ-rouen.fr.
Laurent JoubertCOBRA UMR 6014 & FR 3038, INSA Rouen, CNRS, Université de Rouen Normandie, 1 rue Tesniére, 76821, Mont St Aignan, France. laurent.joubert@univ-rouen.fr.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

In this paper, we assess the ability of various intrinsic molecular and atomic descriptors, grounded in the conceptual density functional theory and the quantum theory of atoms-in-molecules frameworks, to predict the electrophilicity of Michael acceptors, which are fundamental organic reagents involved in the formation of carbon-carbon bonds. To this aim, linear and multilinear regressions between these theoretical properties and the experimental values gathered in Mayr-Patz' scale were performed. The relevance of quantum chemical descriptors are then discussed.

Indexed as

Atomic descriptorsConceptual DFTMayr’s electrophilicity scaleMichael additionsMolecular descriptorsQuantum theory of atoms-in-molecules (QTAIM)Reactivity indices

Identifiers

PMID30218204

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.