Evidence map›Paper›PMID 38760382›Full record

ArticleScientific reports2024

Insights into coordination and ligand trends of lanthanide complexes from the Cambridge Structural Database.

Shicheng Li, Santa Jansone-Popova, De-En Jiang

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Article in Scientific reports, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 15 papers.

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15citing papers in PubMed
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1 · What the graph read from it

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3 · Its place in the literature

Who cites it

15 citing papers in PubMed.

  1. Review
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  3. Diadochic single crystal of an erbium-neodymium nitrate complex.Acta crystallographica. Section E, Crystallographic communications · 2026
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4 · The record

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5 · Who and what money

Authors and funding

3 authors.

Shicheng LiDepartment of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, TN, 37235, USA.
Santa Jansone-PopovaChemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, TN, 37831, USA.
De-En JiangDepartment of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, TN, 37235, USA. de-en.jiang@vanderbilt.edu.

Funding

Basic Energy Sciences DE-SC00ERKCG21
6 · The paper itself

Abstract

Understanding lanthanide coordination chemistry can help develop new ligands for more efficient separation of lanthanides for critical materials needs. The Cambridge Structural Database (CSD) contains tens of thousands of single crystal structures of lanthanide complexes that can serve as a training ground for both fundamental chemical insights and future machine learning and generative artificial intelligence models. This work aims to understand the currently available structures of lanthanide complexes in CSD by analyzing the coordination shell, donor types, and ligand types, from the perspective of rare-earth element (REE) separations. We obtain four sets of lanthanide complexes from CSD: Subset 1, all Ln-containing complexes (49472 structures); Subset 2, mononuclear Ln complexes (27858 structures); Subset 3, mononuclear Ln complexes without cyclopentadienyl ligands (Cp) (26156 structures); Subset 4, Ln complexes with at least one 1,10-phenanthroline (phen) or its derivative as a coordinating ligand (2226 structures). The subsequent analysis of lanthanide complexes in these subsets examines the trends in coordination numbers and first shell distances as well as identifies and characterizes the ligands and donor groups. In addition, examples of Ln-complexes with commercially available complexants and phen-based ligands are interrogated in detail. This systematic investigation lays the groundwork for future data-driven ligand designs for REE separations based on the structural insights into the lanthanide coordination chemistry.

Identifiers

PMID38760382
PMCPMC11101447

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