Publication
Title
Molecular structures of tetrabromothiophene and -selenophene as determined by gas-phase electron diffraction and high-level quantum chemical calculations
Author
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.
Language
English
Source (journal)
Journal of molecular structure. - Amsterdam
Publication
Amsterdam : 2012
ISSN
0022-2860
Volume/pages
1030(2012), p. 75-82
ISI
000312609400009
Full text (Publisher's DOI)
UAntwerpen
Faculty/Department
Research group
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 28.02.2013
Last edited 16.07.2017
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