THE INTERNAL ROTATION IN 1,1,1- TRIFLUORINEALKANES

THE INTERNAL ROTATION IN 1,1,1- TRIFLUORINEALKANES

14 potential functions V(φ) of the internal rotations around the C — C bonds in molecules of 1,1,1-trifluorine alkanes CF3 — (CH2)n — CH3, where 1 ≤ n ≤ 4, were obtained and approximated by Fourier series. The local minima of V(φ) and transition states (TS) have been studied for all examined compoun...

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Veröffentlicht in:Fiziko-himičeskie aspekty izučeniâ klasterov, nanostruktur i nanomaterialov (Online) nanostruktur i nanomaterialov (Online), 2017-12 (9), p.258-263
Hauptverfasser: Kotomkin, A.V., Rusakova, N.P., Turovtsev, V.V., Orlov, Yu.D.
Format: Artikel
Sprache:eng ; rus
Schlagworte:
1-trifluorine alkanes
conformational analysis
internal rotation
potential function
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Zusammenfassung:14 potential functions V(φ) of the internal rotations around the C — C bonds in molecules of 1,1,1-trifluorine alkanes CF3 — (CH2)n — CH3, where 1 ≤ n ≤ 4, were obtained and approximated by Fourier series. The local minima of V(φ) and transition states (TS) have been studied for all examined compounds. A comparison of the rotation characteristics of studied molecules those of same in n-alkanes and 1-monofluorine alkanes was performed. The transferability of rotation parameters around C — C bonds has been showed.
ISSN:2226-4442
2658-4360
DOI:10.26456/pcascnn/2017.9.258