Neutron scattering, solid state NMR and quantum chemistry studies of 11-keto-progesterone
Szyczewski A.1, Hołderna-Natkaniec K.1, Natkaniec I.2,3
- 1Department of Physics, A. Mickiewicz University, Umultowska 84, 61-614 Poznań, Poland
- 2Frank Laboratory of Neutron Physics, Joint Institute for Nuclear Research, 141980 Dubna, Russian Federation
- 3H. Niewodniczanski Inst. Nucl. Phys., Polish Academy of Sciences, Radzikowskiego 154, 31-342 Kraków, Poland
Journal of Molecular Structure, 698, pp.41-58, 2004
DOI:: 10.1016/j.molstruc.2004.03.047
Abstract:
The molecule geometry, frequency and intensity of the IINS and IR vibrational bands of 11-ketoprogesterone have been obtained by the HF, PM3 and density functional theory (DFT) with the B3LYP functionals and 6-31G(d,p) basis set. The optimised bond lengths and bond angles of the steroid skeleton are in good agreement with the X-ray data. The IR and IINS spectra of ketoprogesterone, computed at the DFT level, well reproduce the vibrational wavenumbers and intensities to an accuracy allowing reliable vibrational assignments. The molecular dynamic study by 1H NMR has confirmed the sequence of onset of reorientations of subsequent methyl groups indicated by the results of quantum chemistry calculations and INS spectra. © 2004 Elsevier B.V. All rights reserved.
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