Evidence map›Paper›PMID 32009185›Full record

ArticleJournal of molecular modeling2020

Electronic structure of polythiophene gas sensors for chlorinated analytes.

Ayesha Ashraf, Umar Farooq, Bilal Ahmad Farooqi, Khurshid Ayub

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Article in Journal of molecular modeling, 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. 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

4 authors.

Ayesha AshrafInstitute of Chemistry, University of the Punjab, Quaid-e-Azam Campus, Lahore, 54590, Pakistan.
Umar FarooqInstitute of Chemistry, University of the Punjab, Quaid-e-Azam Campus, Lahore, 54590, Pakistan.
Bilal Ahmad FarooqiInstitute of Chemistry, University of the Punjab, Quaid-e-Azam Campus, Lahore, 54590, Pakistan.
Khurshid AyubDepartment of Chemistry, COMSATS University, Abbottabad Campus, Abbottabad, 22060, Pakistan. khurshid@cuiatd.edu.pk.ORCID http://orcid.org/0000-0003-0990-1860

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

Density functional theory studies are performed to investigate the response of polythiophene as a sensor for chlorinated gaseous analytes. Interaction of polythiophene with these analytes is studied from both H-side (dipole-dipole) and Cl-side (halogen bonding) of analyte to get the most stable interaction site. Inferences from interaction energy, natural bond orbital, and Mulliken charge analyses are in line with those from geometric analysis. Interaction energies reveal that polythiophene has specificity and selectivity towards chlorine. Interestingly, the halogen bond in PT-Cl

Indexed as

Density functional theoryElectronic structureHalogen bondHUMO-LUMO energiesPolythiophene

Identifiers

PMID32009185

What OpenQuestion holds

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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.