On the thermal stability of the branched hexasulfane isomers. A DFT molecular dynamics study of H2S6 conformers - INSA Toulouse - Institut National des Sciences Appliquées de Toulouse Access content directly
Journal Articles Chemical Physics Letters Year : 2014

On the thermal stability of the branched hexasulfane isomers. A DFT molecular dynamics study of H2S6 conformers

Abstract

Using Born-Oppenheimer DFT molecular dynamics we address the stability and non-harmonic vibra-tional effects of the three isomers of hexasulfane at 300 K and 700 K. Both branched structures are stable and dynamic effects introduce large changes to the SAS distances due to the oscillating behavior between ASAS@SASA and ASASAS@SA structures. The largest non-harmonic effects (40%) are found for isomer B in the low frequency region corresponding to the torsional mode coupling the two HS3-S3H moieties. The simultaneous detection of the peaks shifts in the 250 and 800 cm À1 regions could be used to unequivocally characterize these branched hexasulfane isomers in sulfur melts.
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hal-01969503 , version 1 (14-01-2019)

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A. Ramirez-Solis, Laurent Maron. On the thermal stability of the branched hexasulfane isomers. A DFT molecular dynamics study of H2S6 conformers. Chemical Physics Letters, 2014, 607, pp.64-69. ⟨10.1016/j.cplett.2014.05.028⟩. ⟨hal-01969503⟩
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