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Structure of Modified Polytetrafluoroethylene According to DFT Calculations and 19F NMR Spectroscopy |
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| Authors: | V. M. Buznik S. P. Gabuda S. G. Kozlova A. K. Tsvetnikov |
| Affiliation: | (1) G. K. Boreskov Institute of Catalysis, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia;(2) A. V. Nikolaev Institute of Inorganic Chemistry, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia;(3) Institute of Chemistry, Far East Branch, Russian Academy of Sciences, Vladivostok, Russia |
| Abstract: | The molecular structure of n-C7F16 and the 19F nuclear magnetic screening tensors are calculated by density functional theory (DFT) methods. The results of calculations are compared with 19F NMR data, and it is shown that fine polytetrafluoroethylene (PTFE) contains the terminal CF3 groups in its structure. |
| Keywords: | polytetrafluoroethylene NMR quantum-chemical calculations |
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