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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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Published in: | Zeitschrift für anorganische und allgemeine Chemie (1950) 2015-03, Vol.641 (3-4), p.586-589 |
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Main Authors: | , , |
Format: | Article |
Language: | English |
Citations: | Items that this one cites Items that cite this one |
Online Access: | Get full text |
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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. |
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ISSN: | 0044-2313 1521-3749 |
DOI: | 10.1002/zaac.201400463 |