Synthesis, XRD and DFT studies on Pb[ChCN]2 (Ch = O, S, Se) and Pb[SeCN][OH]

Alena Shlyaykher; Aleksandar Živković; Hennes Günther; Anna Lea Barba; Nora H. de Leeuw; Frank Tambornino

doi:10.1039/d4dt02830a

Synthesis, XRD and DFT studies on Pb[ChCN]₂ (Ch = O, S, Se) and Pb[SeCN][OH]

Alena Shlyaykher, Aleksandar Živković, Hennes Günther, Anna Lea Barba, Nora H. de Leeuw, Frank Tambornino^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › Academic › peer-review

Abstract

We report on the synthesis of Pb[ChCN]₂ (Ch = O, S, Se) and Pb[SeCN][OH] and their hitherto unknown crystal structures. All products were fully characterized by single-crystal and powder X-ray diffraction. Bulk analysis was performed by Rietveld refinement, elemental analysis, differential scanning calorimetry-thermogravimetric analysis (DSC-TGA), and solid-state Raman spectroscopy. Quantum-mechanical calculations based on the density functional theory allowed optimization of the structural parameters of these lead-based compounds, as well as assessment of their electronic structures and detailed assignment and interpretation of the vibrational spectra. In addition, the origin of bands related to difficulties in assigning the exact position of H atoms in the structures was resolved.

Original language	English
Pages (from-to)	74-88
Number of pages	15
Journal	Dalton Transactions
Volume	54
Issue number	1
Early online date	14 Nov 2024
DOIs	https://doi.org/10.1039/d4dt02830a
Publication status	Published - 7 Jan 2025

Bibliographical note

Publisher Copyright:
© 2025 The Royal Society of Chemistry.

Funding

FT thanks the Fonds der Chemischen Industrie for a Liebig fellowship. Additionally, FT and AS thank the German Research Council for funding (TA 1357/4-1). FT thanks Prof. F. Kraus for his generous support. AZ and NHdL acknowledge the NWO ECHO grant (712.018.005) for funding and thank SURF (https://www.surf.nl) for access to the National Supercomputer Snellius.

Funders	Funder number
Fonds der Chemischen Industrie for a Liebig fellowship
German Research Council	TA 1357/4-1
NWO ECHO grant	712.018.005

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d4dt02830aFinal published version, 5.11 MBLicence: CC BY

Cite this

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title = "Synthesis, XRD and DFT studies on Pb[ChCN]2 (Ch = O, S, Se) and Pb[SeCN][OH]",

abstract = "We report on the synthesis of Pb[ChCN]2 (Ch = O, S, Se) and Pb[SeCN][OH] and their hitherto unknown crystal structures. All products were fully characterized by single-crystal and powder X-ray diffraction. Bulk analysis was performed by Rietveld refinement, elemental analysis, differential scanning calorimetry-thermogravimetric analysis (DSC-TGA), and solid-state Raman spectroscopy. Quantum-mechanical calculations based on the density functional theory allowed optimization of the structural parameters of these lead-based compounds, as well as assessment of their electronic structures and detailed assignment and interpretation of the vibrational spectra. In addition, the origin of bands related to difficulties in assigning the exact position of H atoms in the structures was resolved.",

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AU - Shlyaykher, Alena

AU - Živković, Aleksandar

AU - Günther, Hennes

AU - Barba, Anna Lea

AU - de Leeuw, Nora H.

AU - Tambornino, Frank

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AB - We report on the synthesis of Pb[ChCN]2 (Ch = O, S, Se) and Pb[SeCN][OH] and their hitherto unknown crystal structures. All products were fully characterized by single-crystal and powder X-ray diffraction. Bulk analysis was performed by Rietveld refinement, elemental analysis, differential scanning calorimetry-thermogravimetric analysis (DSC-TGA), and solid-state Raman spectroscopy. Quantum-mechanical calculations based on the density functional theory allowed optimization of the structural parameters of these lead-based compounds, as well as assessment of their electronic structures and detailed assignment and interpretation of the vibrational spectra. In addition, the origin of bands related to difficulties in assigning the exact position of H atoms in the structures was resolved.

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