Molecular structure and DFT study of hydrothermally synthesized niobium oxide fluoride
A niobium oxide fluoride compound, [Hphen][NbOF 4]·H 2O (1) (phen = 1,10-phenanthroline), has been hydrothermally synthesized and structurally characterized. In the [NbOF 4] − anion, the Nb 5+ moves toward the oxide ligand to form a short Nb O bond. Interestingly, the [NbOF 4] − anion is aligned suc...
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Published in | Journal of molecular structure Vol. 928; no. 1; pp. 171 - 175 |
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Main Authors | , , , , |
Format | Journal Article |
Language | English |
Published |
Elsevier B.V
30.06.2009
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Subjects | |
Online Access | Get full text |
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Summary: | A niobium oxide fluoride compound, [Hphen][NbOF
4]·H
2O (1) (phen
=
1,10-phenanthroline), has been hydrothermally synthesized and structurally characterized. In the [NbOF
4]
− anion, the Nb
5+ moves toward the oxide ligand to form a short Nb
O bond. Interestingly, the [NbOF
4]
− anion is aligned such that the oxide ligand on coordinate to adjacent [NbOF
4]
− anion, resulting in forming [NbOF
4]
n
n
− infinite linear chain. In order to better understand our experimental results, some relevant bonding character and electronic properties of [NbOF
4]
− anion have been analyzed by performing density functional theory (DFT) calculations. We find that the central metal moves toward the single oxide, and a short apical Nb
O bond is inherent to [NbOF
4]
− anion, which mainly stems from the overlap between filled oxide p orbitals and vacant cation d orbitals. |
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ISSN: | 0022-2860 1872-8014 |
DOI: | 10.1016/j.molstruc.2009.03.031 |