The IINS/quantum chemical studies of 17α- and 21-hydroxy-derivatives of progesterone
Szyczewski A.1, Hołderna-Natkaniec K.1, Natkaniec I.2,3
- 1Institute of Physics, Adam Mickiewicz University, Umultowska 84, 61-614 Poznań, Poland
- 2Frank Laboratory of Neutron Physics, JINR, 141980 Dubna, Russian Federation
- 3H. Niewodniczanski Inst. Nucl. Phys., ul. Radzikowskiego 154, 31-342 Kraków, Poland
Journal of Molecular Structure, 650, pp.69-84, 2003
DOI:: 10.1016/S0022-2860(03)00047-4
Abstract:
The inelastic incoherent neutron scattering and quantum chemical studies have been performed on 17 and 21 hydroxy progesterone and the assignment of internal modes have been proposed in the range up to 700 cm-1. The lattice branch of PDS reveals modes which could be attributed to torsions of rings A and D (cyclohexane and cyclopentane) of the pregnane skeleton. An assignment of the torsional vibrations of methyl groups in the range 150-300 cm-1 and the deformation and out-of plane vibrations of CCOH groups has been proposed. An analysis of the effect of hydrogen bonds on PDS spectra has been performed. © 2003 Elsevier Science B.V. All rights reserved.
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