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Structural and Vibrational Properties of the CF 3 XX CF 3 ( X = O, S, Se, Te) Molecules

The structural and vibrational data for the CF 3 XX CF 3 ( X = O, S, Se, Te) molecules were compared using DFT quantum chemistry calculations. The experimental vibrational frequencies and their assignments to the different normal modes of vibration could be confirmed. The data was also used to defin...

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Bibliographic Details
Published in:Zeitschrift für anorganische und allgemeine Chemie (1950) 2015-03, Vol.641 (3-4), p.586-589
Main Authors: Coronel, Angelina C., Fernández, Lis E., Varetti, Eduardo L.
Format: Article
Language:English
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Summary:The structural and vibrational data for the CF 3 XX CF 3 ( X = O, S, Se, Te) molecules were compared using DFT quantum chemistry calculations. The experimental vibrational frequencies and their assignments to the different normal modes of vibration could be confirmed. The data was also used to define a scaled quantum mechanics force field and sets of derived internal force constants for each molecule. A linear relationship between the experimental X – X bond lengths and the corresponding force constants was found. Additionally, some calculations for the mixed molecule CF 3 SOCF 3 were made.
ISSN:0044-2313
1521-3749
DOI:10.1002/zaac.201400463