Title
Molecular structures of tetrabromothiophene and -selenophene as determined by gas-phase electron diffraction and high-level quantum chemical calculations Molecular structures of tetrabromothiophene and -selenophene as determined by gas-phase electron diffraction and high-level quantum chemical calculations
Author
Faculty/Department
Faculty of Sciences. Chemistry
Publication type
article
Publication
Amsterdam ,
Subject
Chemistry
Source (journal)
Journal of molecular structure. - Amsterdam
Volume/pages
1030(2012) , p. 75-82
ISSN
0022-2860
ISI
000312609400009
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
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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