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.
Subject(s)
Energy Transfer , Magnetic Resonance Spectroscopy/methods , Models, Molecular , Neutron Diffraction/methods , Progesterone/analogs & derivatives , Progesterone/chemistry , Computer Simulation , Elasticity , Hydroxides/chemistry , Molecular Conformation , Protons , Quantum Dots , TemperatureABSTRACT
The aim of the study was to check the effect of the cation on the molecular dynamics of the anion, which is not directly observed, in different phases of the following compounds: (C4H8NH2)SbCl6(C4H8NH2)Cl, (C4H8NH2)SbCl6 and (4-apyH)ClO4, (4-apyH)SbCl4.
ABSTRACT
Proton spin-lattice relaxation time and second moment of polycrystalline [4-NH2C5H4NH][SbCl4] have been determined at 160-400 K, at 90 and 25 MHz. The temperature dependence of the second moment indicates that the cation is in the "frozen" state over that temperature range, while at higher temperatures it oscillates at an angle of 135 degrees to the pseudo-six-fold axis of the aromatic ring. Weak influence of different phase transitions on the temperature dependences of relaxation times T1 and T1D can be explained in terms of molecular dynamics.
