Evidence map›Paper›PMID 39467901›Full record

ArticleJournal of molecular modeling2024

Computational chemistry facilitates the development of second near-infrared xanthene-based dyes.

Qinlin Yuan, Mingyu Wang, Mingyue Ma, Pingping Sun, Chaoyuan Zeng, Weijie Chi

Abstract read
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In one paragraph

Article in Journal of molecular modeling, 2024. 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
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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

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

6 authors.

Qinlin YuanSchool of Chemistry and Chemical Engineering, Hainan University, Haikou, 570228, China.
Mingyu WangSchool of Chemistry and Chemical Engineering, Hainan University, Haikou, 570228, China.
Mingyue MaSchool of Chemistry and Chemical Engineering, Hainan University, Haikou, 570228, China.
Pingping SunSchool of Chemistry and Chemical Engineering, Hainan University, Haikou, 570228, China. pingpingsun@hainanu.edu.cn.
Chaoyuan ZengSchool of Chemistry and Chemical Engineering, Hainan University, Haikou, 570228, China. zengchaoyuan@hainanu.edu.cn.
Weijie ChiSchool of Chemistry and Chemical Engineering, Hainan University, Haikou, 570228, China. weijie_chi@hainanu.edu.cn.

Funding

National Natural Science Foundation of China 22203024National Natural Science Foundation of China 32360236
6 · The paper itself

Abstract

contextThe dyes in the second near-infrared (NIR-II) region play a crucial role in advancing imaging technology. However, developing small-molecule dyes in NIR-II poses a significant bottleneck to meet the substantial demands in biological fields, which may be attributed to the lack of a rational design strategy. Herein, we designed a series of rhodamine analogs with more red-shifted emission by replacing the oxygen-bridge atom in xanthene-based dyes with -C(CH

methodGeometry optimization of dyes in the ground and excited states was carried out at ω-B97XD/Def2SVP level using Gaussian 16 A03. The absorption and emission wavelengths were evaluated using 13 functional, including TPSSH, O3LYP, B3LYP*, B3LYP, PBE0, MPW1B95, PBE-1/3, PBE38, MPWB1K, MN15, BHandHLYP, ω-B97XD, and CAM-B3LYP.

Indexed as

Density functional theoryMolecular designNIR-II emissionXanthene dyes

Identifiers

PMID39467901

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