Stanna-closo-dodecaborate: The crystal structure of [Li(thf) 3]2[SnB11H11], vibrational spectroscopy, thermal analysis and DFT calculations

Torben Gädt; Lars Wesemann

doi:10.1002/zaac.200600348

Stanna-closo-dodecaborate: The crystal structure of [Li(thf) ₃]₂[SnB₁₁H₁₁], vibrational spectroscopy, thermal analysis and DFT calculations

Torben Gädt, Lars Wesemann

University of Tübingen

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

10 Scopus citations

Abstract

The lithium salt of stanna-c/oso-dodecaborate was prepared and single-crystalline material was obtained from tetrahydrofurane. The salt crystallizes as [Li(thf)₃]₂[SnB₁₁H ₁₁] in the monoclinic space group P2₁/c (a = 15.0608(10) Å, b = 14.0778(8) Å, c = 18.3890(12) Å and ß= 110.324(5)°) and both lithium ions are coordinated to triangular cluster faces via B - H - Li bonds. DFT calculations in combination with a natural population analysis reveal that the tin vertex exhibits a positive partial charge while all boron atoms of the stannaborate cluster carry a negative charge. The boron atoms of the first B₅-belt display the largest negative partial charges. Raman and IR spectra of the cesium salt of [SnB ₁₁H₁₁]^2- reveal that the cluster breathing modes which involve the tin vertex are found at around 250 cm^-1. Furthermore, the thermal stability of the group-14-heteroborate is remarkably large with a decomposition temperature of above 900 °C as determined with TG/DTA measurements.

Original language	English
Pages (from-to)	693-699
Number of pages	7
Journal	Zeitschrift fur Anorganische und Allgemeine Chemie
Volume	633
Issue number	5-6
DOIs	https://doi.org/10.1002/zaac.200600348
State	Published - 2007
Externally published	Yes

Keywords

DFT calculations
Stannaborates
Thermal analysis
Vibrational spectroscopy

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title = "Stanna-closo-dodecaborate: The crystal structure of [Li(thf) 3]2[SnB11H11], vibrational spectroscopy, thermal analysis and DFT calculations",

abstract = "The lithium salt of stanna-c/oso-dodecaborate was prepared and single-crystalline material was obtained from tetrahydrofurane. The salt crystallizes as [Li(thf)3]2[SnB11H 11] in the monoclinic space group P21/c (a = 15.0608(10) {\AA}, b = 14.0778(8) {\AA}, c = 18.3890(12) {\AA} and {\ss}= 110.324(5)°) and both lithium ions are coordinated to triangular cluster faces via B - H - Li bonds. DFT calculations in combination with a natural population analysis reveal that the tin vertex exhibits a positive partial charge while all boron atoms of the stannaborate cluster carry a negative charge. The boron atoms of the first B5-belt display the largest negative partial charges. Raman and IR spectra of the cesium salt of [SnB 11H11]2- reveal that the cluster breathing modes which involve the tin vertex are found at around 250 cm-1. Furthermore, the thermal stability of the group-14-heteroborate is remarkably large with a decomposition temperature of above 900 °C as determined with TG/DTA measurements.",

keywords = "DFT calculations, Stannaborates, Thermal analysis, Vibrational spectroscopy",

author = "Torben G{\"a}dt and Lars Wesemann",

year = "2007",

doi = "10.1002/zaac.200600348",

language = "English",

volume = "633",

pages = "693--699",

journal = "Zeitschrift fur Anorganische und Allgemeine Chemie",

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AU - Gädt, Torben

AU - Wesemann, Lars

PY - 2007

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N2 - The lithium salt of stanna-c/oso-dodecaborate was prepared and single-crystalline material was obtained from tetrahydrofurane. The salt crystallizes as [Li(thf)3]2[SnB11H 11] in the monoclinic space group P21/c (a = 15.0608(10) Å, b = 14.0778(8) Å, c = 18.3890(12) Å and ß= 110.324(5)°) and both lithium ions are coordinated to triangular cluster faces via B - H - Li bonds. DFT calculations in combination with a natural population analysis reveal that the tin vertex exhibits a positive partial charge while all boron atoms of the stannaborate cluster carry a negative charge. The boron atoms of the first B5-belt display the largest negative partial charges. Raman and IR spectra of the cesium salt of [SnB 11H11]2- reveal that the cluster breathing modes which involve the tin vertex are found at around 250 cm-1. Furthermore, the thermal stability of the group-14-heteroborate is remarkably large with a decomposition temperature of above 900 °C as determined with TG/DTA measurements.

AB - The lithium salt of stanna-c/oso-dodecaborate was prepared and single-crystalline material was obtained from tetrahydrofurane. The salt crystallizes as [Li(thf)3]2[SnB11H 11] in the monoclinic space group P21/c (a = 15.0608(10) Å, b = 14.0778(8) Å, c = 18.3890(12) Å and ß= 110.324(5)°) and both lithium ions are coordinated to triangular cluster faces via B - H - Li bonds. DFT calculations in combination with a natural population analysis reveal that the tin vertex exhibits a positive partial charge while all boron atoms of the stannaborate cluster carry a negative charge. The boron atoms of the first B5-belt display the largest negative partial charges. Raman and IR spectra of the cesium salt of [SnB 11H11]2- reveal that the cluster breathing modes which involve the tin vertex are found at around 250 cm-1. Furthermore, the thermal stability of the group-14-heteroborate is remarkably large with a decomposition temperature of above 900 °C as determined with TG/DTA measurements.

KW - DFT calculations

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KW - Thermal analysis

KW - Vibrational spectroscopy

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Stanna-closo-dodecaborate: The crystal structure of [Li(thf) ₃]₂[SnB₁₁H₁₁], vibrational spectroscopy, thermal analysis and DFT calculations

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