Structure and Vibrational Properties of Oxohalides of Vanadium

We study the structure and vibrational modes of a wide range of oxohalides of vanadium (VOX n Y m ; X, Y = F, Cl, Br, I; n, m = 0−3, n + m ≤ 3). The results agree well with experimental results for VOCl3 and VOF3 and suggest reassignment of the experimentally observed VOF to VOF2. We provide new ass...

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Bibliographic Details
Published in:Inorganic chemistry 2009-04, Vol.48 (8), p.3660-3666
Main Authors: Guiot, Vincent, Suarez-Martinez, Irene, Wagner, Philipp, Goss, Jonathan, Briddon, Patrick, Allaf, Abdul W, Ewels, Christopher Paul
Format: Article
Language:English
Subjects:
Computer Simulation
Condensed Matter
Halogens - chemistry
Materials Science
Models, Chemical
Oxygen - chemistry
Physics
Vanadium Compounds - chemistry
Vibration
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Summary:We study the structure and vibrational modes of a wide range of oxohalides of vanadium (VOX n Y m ; X, Y = F, Cl, Br, I; n, m = 0−3, n + m ≤ 3). The results agree well with experimental results for VOCl3 and VOF3 and suggest reassignment of the experimentally observed VOF to VOF2. We provide new assignments for various experimental modes, identifying several intermediates (VOBr2, VOBr) and mixed structures (e.g., VOCl2Br), and discuss formation trends and stabilities.
ISSN:0020-1669
1520-510X
DOI:10.1021/ic8022562