Niobium-chloride octahedral clusters as building units for larger frameworks

Agnieszka Kuc; Thomas Heine; Tzonka Mineva

doi:10.1007/s11224-012-0057-4

Niobium-chloride octahedral clusters as building units for larger frameworks

Agnieszka Kuc, Thomas Heine, Tzonka Mineva

Department of Chemistry

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

8 Citations (Scopus)

Abstract

A systematic theoretic study on clusters containing edge-bridged octahedral metal units [Nb ₆Cl ₁₂] ⁿ (n = 2, 3, or 4) and a large variety of ligands has been performed. The benchmark results on the [Nb ₆Cl ₁₂ ⁱ] ⁿ⁺ and [Nb ₆Cl ₁₂ ⁱCl ₆ ^a] ⁿ (n = 2, 3 or 4) cluster units demonstrated the reliability of GGA PBE functional in combination with ZORA TZP basis set for the Nb-containing coordination compounds. The geometrical, electronic, and vibrational properties of large variety of substituted Nb ₆Cl ₁₂ ⁱY ₆ ^a clusters have been provided. One-and two-dimensional structures with a [Nb ₆Cl ₁₂ ⁱ (Bipyr) _xCl _6-x ^a] (x = 2 and 4) building blocks have been proposed as good and stable candidates for new coordination polydimensional materials.

Original language	English
Pages (from-to)	1357-1367
Number of pages	11
Journal	Structural Chemistry
Volume	23
Issue number	5
DOIs	https://doi.org/10.1007/s11224-012-0057-4
Publication status	Published - 2012 Oct

Bibliographical note

Funding Information:
Acknowledgments This work was partially supported by the European Union (EU-NMP-India-CP-FP 233482 HYPOMAP). T. M. expresses her gratitude to the Alexander von Humboldt Foundation for a short-term research fellowship. We thank Prof. Martin Köc-kerling, Rostock for inspiring discussions and for providing unpublished experimental results.

All Science Journal Classification (ASJC) codes

Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1007/s11224-012-0057-4

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title = "Niobium-chloride octahedral clusters as building units for larger frameworks",

abstract = "A systematic theoretic study on clusters containing edge-bridged octahedral metal units [Nb 6Cl 12] n (n = 2, 3, or 4) and a large variety of ligands has been performed. The benchmark results on the [Nb 6Cl 12 i] n+ and [Nb 6Cl 12 iCl 6 a] n (n = 2, 3 or 4) cluster units demonstrated the reliability of GGA PBE functional in combination with ZORA TZP basis set for the Nb-containing coordination compounds. The geometrical, electronic, and vibrational properties of large variety of substituted Nb 6Cl 12 iY 6 a clusters have been provided. One-and two-dimensional structures with a [Nb 6Cl 12 i (Bipyr) xCl 6-x a] (x = 2 and 4) building blocks have been proposed as good and stable candidates for new coordination polydimensional materials.",

author = "Agnieszka Kuc and Thomas Heine and Tzonka Mineva",

note = "Funding Information: Acknowledgments This work was partially supported by the European Union (EU-NMP-India-CP-FP 233482 HYPOMAP). T. M. expresses her gratitude to the Alexander von Humboldt Foundation for a short-term research fellowship. We thank Prof. Martin K{\"o}c-kerling, Rostock for inspiring discussions and for providing unpublished experimental results.",

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AU - Kuc, Agnieszka

AU - Heine, Thomas

AU - Mineva, Tzonka

N1 - Funding Information: Acknowledgments This work was partially supported by the European Union (EU-NMP-India-CP-FP 233482 HYPOMAP). T. M. expresses her gratitude to the Alexander von Humboldt Foundation for a short-term research fellowship. We thank Prof. Martin Köc-kerling, Rostock for inspiring discussions and for providing unpublished experimental results.

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N2 - A systematic theoretic study on clusters containing edge-bridged octahedral metal units [Nb 6Cl 12] n (n = 2, 3, or 4) and a large variety of ligands has been performed. The benchmark results on the [Nb 6Cl 12 i] n+ and [Nb 6Cl 12 iCl 6 a] n (n = 2, 3 or 4) cluster units demonstrated the reliability of GGA PBE functional in combination with ZORA TZP basis set for the Nb-containing coordination compounds. The geometrical, electronic, and vibrational properties of large variety of substituted Nb 6Cl 12 iY 6 a clusters have been provided. One-and two-dimensional structures with a [Nb 6Cl 12 i (Bipyr) xCl 6-x a] (x = 2 and 4) building blocks have been proposed as good and stable candidates for new coordination polydimensional materials.

AB - A systematic theoretic study on clusters containing edge-bridged octahedral metal units [Nb 6Cl 12] n (n = 2, 3, or 4) and a large variety of ligands has been performed. The benchmark results on the [Nb 6Cl 12 i] n+ and [Nb 6Cl 12 iCl 6 a] n (n = 2, 3 or 4) cluster units demonstrated the reliability of GGA PBE functional in combination with ZORA TZP basis set for the Nb-containing coordination compounds. The geometrical, electronic, and vibrational properties of large variety of substituted Nb 6Cl 12 iY 6 a clusters have been provided. One-and two-dimensional structures with a [Nb 6Cl 12 i (Bipyr) xCl 6-x a] (x = 2 and 4) building blocks have been proposed as good and stable candidates for new coordination polydimensional materials.

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Niobium-chloride octahedral clusters as building units for larger frameworks

Abstract

Bibliographical note

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