Experimental and Solid-State Computational Study of Structural and Dynamic Properties in the Equilibrium Form of Temazepam

Rok publikacji: 2014
Wydawca:  The Journal of Physical Chemistry B, 2014, 118 (24), 6670–6679
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A. Pajzderska, K. Drużbicki, M. A. Gonzalez, J. Jenczyk, B. Peplińska, M. Jarek, J. Mielcarek, J. Wąsicki
Structural properties and rotational dynamics of methyl groups in the most stable form of temazepam were investigated by means of 13C CP MAS NMR, quasielastic neutron scattering (QENS), and 1H NMR spin–lattice relaxation methods. The QENS and 1H NMR studies reveal the inequivalency of methyl groups, delivering their activation parameters. The structural properties of the system were explored in frame of periodic density functional theory (DFT) computations, giving insight into the reorientational barriers and providing understanding of the solid-state NMR results. The theoretical computations are shedding light on the intermolecular interactions along their relation with particular asymmetric structural units.

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