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Title
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Molecular structures of tetrabromothiophene and -selenophene as determined by gas-phase electron diffraction and high-level quantum chemical calculations
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Author
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Abstract
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| The molecular structures of tetrabromothiophene and tetrabromoselenophene were studied by gas-phase electron diffraction and quantum chemical calculations. Calculations at the DFT/B3LYP and MP2 levels of theory confirm that the molecules possess a planar structure in the gas phase. MD simulations were performed for both molecules. Definitive gas-phase molecular structures of tetrabromothiophene and tetrabromoselenophene are reported, based on refinements of electron diffraction data starting from different input geometries. The single-crystal structure of tetrabromoselenophene is also reported. Geometries of all tetrabromochalcogenophenes, C4Br4X (X = O, S, Se, Te), were calculated and trends in the geometrical parameters along the series are discussed. (C) 2012 Elsevier B.V. All rights reserved. |
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Language
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English
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Source (journal)
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Journal of molecular structure. - Amsterdam
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Publication
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Amsterdam
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2012
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ISSN
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0022-2860
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DOI
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10.1016/J.MOLSTRUC.2012.07.004
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Volume/pages
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1030
(2012)
, p. 75-82
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ISI
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000312609400009
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Full text (Publisher's DOI)
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