A Comprehensive Study on the Full Series of Alkali-Metal Selenocyanates AI[SeCN] (AI=Li−Cs)

Alena Shlyaykher; Marvin Ehmann; Antti J. Karttunen; Frank Tambornino

doi:10.1002/chem.202102058

A Comprehensive Study on the Full Series of Alkali-Metal Selenocyanates A^I[SeCN] (A^I=Li−Cs)

Alena Shlyaykher, Marvin Ehmann, Antti J. Karttunen, Frank Tambornino^*

^*Corresponding author for this work

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Abstract

The full series of quasibinary alkali-metal selenocyanates was synthesized either by oxidation of the respective cyanides (A=Li−Rb) or by metathesis (A=Cs). For Li[SeCN] only ball-milling and subsequent annealing led to the isolation of the quasibinary selenocyanate. Their structures were refined from single-crystal and powder X-ray data. The respective solid-state IR and Raman spectra were interpreted with the aid of solid-state quantum-mechanical calculations and DSC-TGA measurements allowed for extraction of melting points. Only for Li[SeCN] a possible phase transition was observed that is discussed on the basis of VT-PXRD experiments. It is also the only quasibinary selenocyanate to form a hydrate (Li[SeCN] ⋅ 2H₂O).

Original language	English
Pages (from-to)	13552-13557
Number of pages	6
Journal	Chemistry - A European Journal
Volume	27
Issue number	54
Early online date	19 Aug 2021
DOIs	https://doi.org/10.1002/chem.202102058
Publication status	Published - 24 Sep 2021
MoE publication type	A1 Journal article-refereed

Keywords

alkali-metals
crystallography
selenocyanates
solid-phase synthesis
vibrational spectroscopy

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CHEM_Shlyaykher_et_al_A_Comprehensive_Study_2021_Chemistry_A_European_JournalFinal published version, 3.21 MBLicence: CC BY-NC-ND

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title = "A Comprehensive Study on the Full Series of Alkali-Metal Selenocyanates AI[SeCN] (AI=Li−Cs)",

abstract = "The full series of quasibinary alkali-metal selenocyanates was synthesized either by oxidation of the respective cyanides (A=Li−Rb) or by metathesis (A=Cs). For Li[SeCN] only ball-milling and subsequent annealing led to the isolation of the quasibinary selenocyanate. Their structures were refined from single-crystal and powder X-ray data. The respective solid-state IR and Raman spectra were interpreted with the aid of solid-state quantum-mechanical calculations and DSC-TGA measurements allowed for extraction of melting points. Only for Li[SeCN] a possible phase transition was observed that is discussed on the basis of VT-PXRD experiments. It is also the only quasibinary selenocyanate to form a hydrate (Li[SeCN] ⋅ 2H2O).",

keywords = "alkali-metals, crystallography, selenocyanates, solid-phase synthesis, vibrational spectroscopy",

author = "Alena Shlyaykher and Marvin Ehmann and Karttunen, {Antti J.} and Frank Tambornino",

note = "Funding Information: F.T. thanks the Fonds der Chemischen Industrie for a Liebig fellowship. F.T. thanks Prof. Dehnen for excellent support, Prof. M{\"u}ller and Prof. Kraus for discussions on the crystal structures. Dr. Radostan Riedel is gratefully acknowledged for measuring the single crystal dataset of Na[SeCN]. Jonathan Pfeiffer is gratefully acknowledged for measuring the Raman data. Open access funding enabled and organized by Projekt DEAL. Publisher Copyright: {\textcopyright} 2021 The Authors. Chemistry - A European Journal published by Wiley-VCH GmbH",

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month = sep,

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doi = "10.1002/chem.202102058",

language = "English",

volume = "27",

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AU - Shlyaykher, Alena

AU - Ehmann, Marvin

AU - Karttunen, Antti J.

AU - Tambornino, Frank

N1 - Funding Information: F.T. thanks the Fonds der Chemischen Industrie for a Liebig fellowship. F.T. thanks Prof. Dehnen for excellent support, Prof. Müller and Prof. Kraus for discussions on the crystal structures. Dr. Radostan Riedel is gratefully acknowledged for measuring the single crystal dataset of Na[SeCN]. Jonathan Pfeiffer is gratefully acknowledged for measuring the Raman data. Open access funding enabled and organized by Projekt DEAL. Publisher Copyright: © 2021 The Authors. Chemistry - A European Journal published by Wiley-VCH GmbH

PY - 2021/9/24

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N2 - The full series of quasibinary alkali-metal selenocyanates was synthesized either by oxidation of the respective cyanides (A=Li−Rb) or by metathesis (A=Cs). For Li[SeCN] only ball-milling and subsequent annealing led to the isolation of the quasibinary selenocyanate. Their structures were refined from single-crystal and powder X-ray data. The respective solid-state IR and Raman spectra were interpreted with the aid of solid-state quantum-mechanical calculations and DSC-TGA measurements allowed for extraction of melting points. Only for Li[SeCN] a possible phase transition was observed that is discussed on the basis of VT-PXRD experiments. It is also the only quasibinary selenocyanate to form a hydrate (Li[SeCN] ⋅ 2H2O).

AB - The full series of quasibinary alkali-metal selenocyanates was synthesized either by oxidation of the respective cyanides (A=Li−Rb) or by metathesis (A=Cs). For Li[SeCN] only ball-milling and subsequent annealing led to the isolation of the quasibinary selenocyanate. Their structures were refined from single-crystal and powder X-ray data. The respective solid-state IR and Raman spectra were interpreted with the aid of solid-state quantum-mechanical calculations and DSC-TGA measurements allowed for extraction of melting points. Only for Li[SeCN] a possible phase transition was observed that is discussed on the basis of VT-PXRD experiments. It is also the only quasibinary selenocyanate to form a hydrate (Li[SeCN] ⋅ 2H2O).

KW - alkali-metals

KW - crystallography

KW - selenocyanates

KW - solid-phase synthesis

KW - vibrational spectroscopy

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EP - 13557

JO - CHEMISTRY: A EUROPEAN JOURNAL

JF - CHEMISTRY: A EUROPEAN JOURNAL

SN - 0947-6539

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ER -

A Comprehensive Study on the Full Series of Alkali-Metal Selenocyanates A^I[SeCN] (A^I=Li−Cs)

Abstract

Keywords

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CCDC 2080515: Experimental Crystal Structure Determination

CCDC 2080509: Experimental Crystal Structure Determination

CCDC 2080507: Experimental Crystal Structure Determination

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A Comprehensive Study on the Full Series of Alkali-Metal Selenocyanates AI[SeCN] (AI=Li−Cs)

Abstract

Keywords

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Datasets

CCDC 2080515: Experimental Crystal Structure Determination

CCDC 2080509: Experimental Crystal Structure Determination

CCDC 2080507: Experimental Crystal Structure Determination

Cite this

A Comprehensive Study on the Full Series of Alkali-Metal Selenocyanates A^I[SeCN] (A^I=Li−Cs)