title: NMR and inelastic incoherent neutron scattering (IINS) studies of monohydroxy-17 and -21-substituted derivatives of progesterone.
abstract: Internal dynamics of 17- and 21-substituted progesterone derivatives was studied by the methods NMR, inelastic incoherent neutron scattering (IINS) and quantum chemical calculations. Comparison of the computer simulation of the phonon density of states (PDS) spectrum performed by the density functional theory (DFT) method with the spectrum obtained after a transformation of the experimental results permits an interpretation of subsequent modes. Only for 17OH prg the second moment of NMR line decreases to 10 G2 near room temperature, most probably because of the oscillations about direction of inter-molecular hydrogen bond. Significant mobility of protons in this compound is also confirmed by a low intensity of the elastic peak in INS and broadening of this spectrum.
authors.affiliation: Institute of Physics, Adam Mickiewicz University, Umultowska 84, 61-614 Poznań, Poland. aszy@amu.edu.pl
authors.forename: A
authors.initials: A
authors.lastname: Szyczewski
authors.forename: K
authors.initials: K
authors.lastname: Hołderna-Natkaniec
authors.forename: I
authors.initials: I
authors.lastname: Natkaniec
mesh_terms: D003198:Computer Simulation; D004548:Elasticity; D004735:Energy Transfer; D006878:Hydroxides / Q000737:chemistry; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008958:Models, Molecular; D008968:Molecular Conformation; D033363:Neutron Diffraction / Q000379:methods*; D011374:Progesterone / Q000031:analogs & derivatives* / Q000737:chemistry*; D011522:Protons; D045663:Quantum Dots; D013696:Temperature
chemical_list: D006878:Hydroxides; D011522:Protons; D011374:Progesterone; C031356:hydroxide ion