Trends in the Structural and Vibrational Properties of the Disulfanes S 2 X 2 ( X = H, Halogen, CH 3 , CF 3 )

Abstract The geometrical parameters and associated force constants for the molecules X SS X ( X = H, halogen, CH 3 , CF 3 ) were studied using DFT quantum chemistry calculations. The study showed rather monotonic trends in these properties related to the SS bonds, although an anomalous behavior is n...

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Published inZeitschrift für anorganische und allgemeine Chemie (1950) Vol. 642; no. 7; pp. 551 - 554
Main Authors Coronel, Angelina C., Fernández, Lis E., Varetti, Eduardo L.
Format Journal Article
LanguageEnglish
Published 01.04.2016
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Summary:Abstract The geometrical parameters and associated force constants for the molecules X SS X ( X = H, halogen, CH 3 , CF 3 ) were studied using DFT quantum chemistry calculations. The study showed rather monotonic trends in these properties related to the SS bonds, although an anomalous behavior is noted when the substituent is CF 3 . The calculated vibrational frequencies allowed a confirmation of published band assignments, but corrections were necessary for S 2 F 2 and S 2 H 2 .
ISSN:0044-2313
1521-3749
DOI:10.1002/zaac.201600056