Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials
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The internal rotation in 1,1,1-trifluorinealkanes

A.V. Kotomkin1, N.P. Rusakova1, V.V. Turovtsev1,2, Yu.D. Orlov1
1Tver State University
2Tver State Medical University

DOI: 10.26456/pcascnn/2017.9.258

Abstract: 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.
Keywords: 1,1,1-trifluorine alkanes, potential function, conformational analysis, internal rotation.

Bibliography link:
Kotomkin, A.V. The internal rotation in 1,1,1-trifluorinealkanes / A.V. Kotomkin, N.P. Rusakova, V.V. Turovtsev, Yu.D. Orlov // Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials: Interuniversity collection of proceedings / Ed. by V.M. Samsonov, N.Yu. Sdobnyakov. – Tver: TSU, 2017. – I. 9. – P. 258-263.

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