Evidence map›Paper›PMID 40715567›Full record

ArticleJournal of molecular modeling2025

Theoretical investigation of solvent-polarity-dependent excited-state intramolecular proton transfer behavior for incorporated bulky -CF

Xiaoyu Zhang, Qingfang Zhang, Yujian Zhang, Qiuhe Ren, Hengyi Yuan

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Article in Journal of molecular modeling, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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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

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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

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0 citing papers in PubMed.

No citing paper in PubMed yet.

4 · The record

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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

5 authors.

Xiaoyu Zhang *School of Mechanical and Vehicular Engineering, Jilin Engineering Normal University, Changchun, China.
Qingfang Zhang *School of Mechanical and Vehicular Engineering, Jilin Engineering Normal University, Changchun, China.
Yujian ZhangSchool of Mechanical and Vehicular Engineering, Jilin Engineering Normal University, Changchun, China.
Qiuhe RenSchool of Mechanical and Vehicular Engineering, Jilin Engineering Normal University, Changchun, China.
Hengyi YuanSchool of Mechanical and Vehicular Engineering, Jilin Engineering Normal University, Changchun, China. yuanhy_jlenu@163.com.

Funding

Science and Technology Development Program of Jilin Province YDZJ202501ZYTS370
6 · The paper itself

Abstract

contextIn this work, the molecular properties of the novel semi-aliphatic polyimide derivative with incorporating bulky -CF

methodsAll molecular structures have been optimized using DFT and TDDFT method with B3LYP/6-311 +  + G(d,p) level by Gaussian 16 software. Vertical excitation simulations were based on TDDFT method with analyzing charge redistributions. Using Multiwfn 3.8 software, the core-valence bifurcation indexes were performed. Further, potential energy surfaces have been constructed, based on which the transition state configurations were found at the same level.

Indexed as

Charge redistributionExcited-state intramolecular proton transferFrontier molecular orbitalIntramolecular hydrogen bondSolvent polarity

Identifiers

PMID40715567

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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.