Evidence map›Paper›PMID 42277460›Full record

ArticleJournal of molecular modeling2026

Complexation mechanism of 12-crown-4-ether-calix[4]arene with Li

Yuhang Chen, Wenjin Zhang, Liang Xu, Haoran Xing, Tiantian Tang, Cheng Yang, Yongpan Tian, Zhuo Zhao

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Article in Journal of molecular modeling, 2026. 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

8 authors.

Yuhang ChenSchool of Metallurgical Engineering, Anhui University of Technology, Hudong Road 59, Ma'anshan, 243032, People's Republic of China.
Wenjin ZhangSchool of Metallurgical Engineering, Anhui University of Technology, Hudong Road 59, Ma'anshan, 243032, People's Republic of China.
Liang XuSchool of Metallurgical Engineering, Anhui University of Technology, Hudong Road 59, Ma'anshan, 243032, People's Republic of China. liangxu_ahut@163.com.
Haoran XingSchool of Metallurgical Engineering, Anhui University of Technology, Hudong Road 59, Ma'anshan, 243032, People's Republic of China.
Tiantian TangSchool of Metallurgical Engineering, Anhui University of Technology, Hudong Road 59, Ma'anshan, 243032, People's Republic of China.
Cheng YangSchool of Metallurgical Engineering, Anhui University of Technology, Hudong Road 59, Ma'anshan, 243032, People's Republic of China.
Yongpan TianSchool of Metallurgical Engineering, Anhui University of Technology, Hudong Road 59, Ma'anshan, 243032, People's Republic of China.
Zhuo ZhaoSchool of Metallurgical Engineering, Anhui University of Technology, Hudong Road 59, Ma'anshan, 243032, People's Republic of China. nonferrous_ahut@163.com.

Funding

Anhui Provincial Department of Education YQZD2024009China National Engineering Research Center for Aluminum Metallurgy KFCX20250016National Natural Science Foundation of China 52504431Natural Science Foundation of Anhui Province 2308085ME156State Key Laboratory of Advanced Metallurgy for Non-ferrous Metals YSQH-ZYTS-24005
6 · The paper itself

Abstract

contextIn this study, a novel extractant, 12-crown-4-ether-calix[4]arene (12C4@C[4]A), was designed for the selective recovery of lithium from the leach solution of end-of-life lithium-ion batteries. Density functional theory (DFT) results demonstrate that 12C4@C[4]A exhibits superior Li

methodsDFT calculations were performed using Gaussian 16, Multiwfn 3.6, and molecular visualizations were generated with VMD. Geometry optimizations were carried out at the M06-2X/def2-SVP level, followed by single-point energy calculations at the M06-2X/def2-TZVP level. The Boys-Bernardi counterpoise method was applied to correct for basis set superposition error (BSSE), and thermodynamic parameters including internal energy and Gibbs free energy changes were evaluated for complex formation. Structural optimization, electrostatic potential (ESP), frontier molecular orbitals (FMOs), Hirshfeld charge transfer, natural bond orbital (NBO), reduced density gradient (RDG), independent gradient model (IGM), and atoms in molecules (AIM) analyses were performed to elucidate the host-guest recognition mechanism.

Indexed as

Calix crownComplexation mechanismDFT modelingLithium recoverySelectivity

Identifiers

PMID42277460

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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.