Molecular dynamics of ethisterone studied by 1H NMR, IINS and quantum mechanical calculations
Hołderna-Natkaniec K.1, Jurga K.1, Natkaniec I.2,3, Nowak D.1, Szyczewski A.1
- 1Institute of Physics, Adam Mickiewicz University, Umultowska 85, 61-614 Poznan, Poland
- 2Joint Institute for Nuclear Research, 141980 Dubna, Russian Federation
- 3H. Niewodniczański Institute of Nuclear Physics, Polish Academy of Sciences, ul. E. Radzikowskiego 152, 31-342 Kraków, Poland
Chemical Physics, 317, pp.178-187, 2005
DOI:: 10.1016/j.chemphys.2005.06.043
Abstract:
The low frequency region in the generalized phonon density of states has been measured for ethisterone by means of neutron scattering. Assignment of the spectral features is facilitated by comparison with results from molecular simulations. The torsional out-of-plane modes of two methyl groups are separated. This finding is consistent with the results of 1H NMR studies. © 2005 Elsevier B.V. All rights reserved.
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