Evidence map›Paper›PMID 27561919›Full record

ArticleJournal of molecular modeling2016

Computational insight into complex structures of thorium coordination with N, N'- bis(3-allyl salicylidene)-o-phenylenediamine.

Wenbo Lan, Sha Gao, Ying-Wu Lin, Lifu Liao, Xiaofeng Wang, Changming Nie

Abstract read
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In one paragraph

Article in Journal of molecular modeling, 2016. 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

6 authors.

Wenbo LanSchool of Chemistry and Chemical Engineering, University of South China, Hengyang, 421001, China.
Sha GaoSchool of Chemistry and Chemical Engineering, University of South China, Hengyang, 421001, China.
Ying-Wu LinSchool of Chemistry and Chemical Engineering, University of South China, Hengyang, 421001, China.
Lifu LiaoSchool of Chemistry and Chemical Engineering, University of South China, Hengyang, 421001, China.
Xiaofeng WangSchool of Chemistry and Chemical Engineering, University of South China, Hengyang, 421001, China.
Changming NieSchool of Chemistry and Chemical Engineering, University of South China, Hengyang, 421001, China. niecm196132@163.com.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

Theoretical calculations on the structure of Th(IV) complex containing N, N'- bis(3-allyl salicylidene)-o-phenylenediamine (BASPDA) were performed using density functional theory (DFT) at the B3LYP/6-311G** level. The geometrical structural parameters and infrared spectra results of the Th(BASPDA)2 from the calculation were compared with the parallel dislocated structure (PDS) obtained in laboratory. The calculated structural parameters were in good agreement with the experimental results. In addition, based on the calculations, a stereoisomer SFS (staggered finger " + " structure) of the Th(BASPDA)2 complex was forecasted by the analysis of a comprehensive method. The charge distribution, structural parameters, bond order indices, spectral properties and thermodynamic properties as well as the molecular orbitals of the two possible crystal structures of Th(BASPDA)2 were also systematically studied. It was expected that this work could provide insightful information for understanding the properties of Th (BASPDA)2 complex at the molecular level.

Indexed as

Crystal structureDensity functional theoryOrganic ligandsThorium

Identifiers

PMID27561919

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.