Structural and Vibrational Properties of the CF3XXCF3 (X = O, S, Se, Te) Molecules

The structural and vibrational data for the CF3XXCF3 (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 s...

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Published inZeitschrift für anorganische und allgemeine Chemie (1950) Vol. 641; no. 3-4; pp. 586 - 589
Main Authors Coronel, Angelina C., Fernández, Lis E., Varetti, Eduardo L.
Format Journal Article
LanguageEnglish
German
Published Weinheim WILEY-VCH Verlag 01.03.2015
WILEY‐VCH Verlag
Wiley Subscription Services, Inc
Subjects
CF3XXCF3 molecules
Density functional calculations
Force constants
Structure
Vibrational spectroscopy
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Summary:The structural and vibrational data for the CF3XXCF3 (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 CF3SOCF3 were made.
Bibliography:ArticleID:ZAAC201400463
ark:/67375/WNG-11KLX7MD-W
CONICET (Consejo Nacional de Investigaciones Científicas y Técnicas)
istex:0DBB0E5C4410FC8640AF92E54CA3D3AE546A0D78
Supporting Information for this article is available on the WWW under http://dx.doi.org/10.1002/zaac.201400463 or from the author.
CIUNT (Consejo de Investigaciones de la Universidad Nacional de Tucumán)
or from the author.
Supporting Information for this article is available on the WWW under
http://dx.doi.org/10.1002/zaac.201400463
ISSN:0044-2313
1521-3749
DOI:10.1002/zaac.201400463