Evidence map›Paper›PMID 39853579›Full record

ArticleJournal of computational chemistry2025

A Highly Correlated, Multireference Study of the Lowest Lying Singlet and Triplet States of the Four Thiophene Diradicals.

Joshua Pandian, Khanh Vu, Jules Tshishimbi Muya, Anna Parker, Christine Mae F Ancajas, Diomedes Saldana-Greco, Tabitha Yewer, Carol Parish

Abstract read
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In one paragraph

Article in Journal of computational chemistry, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.

0numbers the graph read from it
0cells of the map it votes in
1citing 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

1 citing paper in PubMed.

  1. 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.

Joshua PandianDepartment of Chemistry, Gottwald Center for the Sciences, University of Richmond, Richmond, Virginia, USA.ORCID https://orcid.org/0009-0008-9311-4002
Khanh VuDepartment of Chemistry, Gottwald Center for the Sciences, University of Richmond, Richmond, Virginia, USA.ORCID https://orcid.org/0000-0002-5268-3195
Jules Tshishimbi MuyaDepartment of Chemistry, Gottwald Center for the Sciences, University of Richmond, Richmond, Virginia, USA.ORCID https://orcid.org/0000-0003-4527-2619
Anna ParkerDepartment of Chemistry, Gottwald Center for the Sciences, University of Richmond, Richmond, Virginia, USA.ORCID https://orcid.org/0000-0001-7698-2547
Christine Mae F AncajasDepartment of Chemistry, Gottwald Center for the Sciences, University of Richmond, Richmond, Virginia, USA.ORCID https://orcid.org/0000-0001-5697-2202
Diomedes Saldana-GrecoDepartment of Chemistry, Gottwald Center for the Sciences, University of Richmond, Richmond, Virginia, USA.ORCID https://orcid.org/0000-0002-9861-8751
Tabitha YewerDepartment of Chemistry, Gottwald Center for the Sciences, University of Richmond, Richmond, Virginia, USA.
Carol ParishDepartment of Chemistry, Gottwald Center for the Sciences, University of Richmond, Richmond, Virginia, USA.ORCID https://orcid.org/0000-0003-2878-3070

Funding

American Chemical Society Petroleum Research FundCamille and Henry Dreyfus FoundationFloyd D. and Elisabeth S. Gottwald EndowmentNational Science Foundation CHE-0116435National Science Foundation CHE-0521063National Science Foundation CHE-0809462National Science Foundation CHE-1213271National Science Foundation CHE-1800014Thomas F. and Kate Miller Jeffress Memorial Trust
6 · The paper itself

Abstract

The energies and geometries of the lowest lying singlet and triplet states of the four diradicals formed by removing two H atoms from thiophene have been characterized. We utilized the highly correlated, multireference methods configuration interaction with single and double excitations with and without the Pople correction for size-extensivity (MR-CISD+Q and MR-CISD) and averaged quadratic coupled cluster theory (MR-AQCC). CAS (8,7) and CAS (10,8) active spaces involving σ, σ*, π, and π* orbitals were employed along with the cc-pVDZ and cc-pVTZ basis sets. The larger active space included the two electrons in the nonbonding sp

Indexed as

didehydrothiophenediradicalsmulticonfigurationalmultireferencesinglet triplet gapsthrough‐bond and through‐space coupling

Identifiers

PMID39853579
PMCPMC11756580

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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.