title: Experimental and solid-state computational study of structural and dynamic properties in the equilibrium form of temazepam.
abstract: 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.
authors.affiliation: Faculty of Physics, A. Mickiewicz University , ul. Umultowska 85, 61-614 Poznań, Poland.
authors.forename: Aleksandra
authors.initials: A
authors.lastname: Pajzderska
authors.forename: Kacper
authors.initials: K
authors.lastname: Drużbicki
authors.forename: Miguel A
authors.initials: MA
authors.lastname: Gonzalez
authors.forename: Jacek
authors.initials: J
authors.lastname: Jenczyk
authors.forename: Barbara
authors.initials: B
authors.lastname: Peplińska
authors.forename: Marcin
authors.initials: M
authors.lastname: Jarek
authors.forename: Jadwiga
authors.initials: J
authors.lastname: Mielcarek
authors.forename: Jan
authors.initials: J
authors.lastname: Wąsicki
mesh_terms: D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D033363:Neutron Diffraction; D013693:Temazepam / Q000737:chemistry*; D014961:X-Ray Diffraction
chemical_list: D013693:Temazepam