Format

Send to

Choose Destination
See comment in PubMed Commons below
J Phys Chem B. 2014 Jun 19;118(24):6670-9. doi: 10.1021/jp502609b. Epub 2014 Jun 11.

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

Author information

1
Faculty of Physics, A. Mickiewicz University , ul. Umultowska 85, 61-614 Poznań, Poland.

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.

PMID:
24878116
DOI:
10.1021/jp502609b
[Indexed for MEDLINE]
PubMed Commons home

PubMed Commons

0 comments
How to join PubMed Commons

    Supplemental Content

    Full text links

    Icon for American Chemical Society
    Loading ...
    Support Center