The internal rotation in 1,n – difluorinealkanes
A.V. Kotomkin, N.P. Rusakova, V.V. Turovtsev, Yu.D. Orlov
DOI: 10.26456/pcascnn/2016.8.180
Original article
Abstract: Eight potential functions of the internal rotations around the C – C bonds in molecules 1,n- difluorine alkanes F – (CH2)n– F, where 3≤n≤6, were obtained and approximated by Fourier series. The local minima and transition states (TS) have been studied for all the examined compounds. A comparison of the rotation characteristics of studied molecules with same in 1-monofluorine alkanes was performed. The transferability of rotation parameters around C – C bonds has been showed.
Keywords: 1,n- difluorine alkanes, potential function, conformational analysis, internal rotation
- A.V. Kotomkin
- N.P. Rusakova
- V.V. Turovtsev
- Yu.D. Orlov
Reference:
Kotomkin, A.V. The internal rotation in 1,n – difluorinealkanes / A.V. Kotomkin, N.P. Rusakova, V.V. Turovtsev, Yu.D. Orlov // Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials. — 2016. — I. 8. — P. 180-185. DOI: 10.26456/pcascnn/2016.8.180. (In Russian).
Full article (in Russian): download PDF file
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