Experimental and solid-state computational study of structural and dynamic properties in the equilibrium form of temazepam.

Aleksandra Pajzderska, Kacper Drużbicki, Miguel A Gonzalez, Jacek Jenczyk, Barbara Peplińska, Marcin Jarek, Jadwiga Mielcarek, Jan Wąsicki

The journal of physical chemistry. B 2014 Jun 19

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Structural properties and rotational dynamics of methyl groups in the most stable form of temazepam were investigated by means of (13)C CP MAS NMR, quasielastic neutron scattering (QENS), and (1)H NMR spin-lattice relaxation methods. The QENS and (1)H 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.

Citation

Aleksandra Pajzderska, Kacper Drużbicki, Miguel A Gonzalez, Jacek Jenczyk, Barbara Peplińska, Marcin Jarek, Jadwiga Mielcarek, Jan Wąsicki. Experimental and solid-state computational study of structural and dynamic properties in the equilibrium form of temazepam. The journal of physical chemistry. B. 2014 Jun 19;118(24):6670-9