Journal Article

PreJuSER-11791

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png The (2:1) complex of picric acid with tetramethylpyrazine. The structure,l IR spectra and tunnel splitting of methyl groups

Sawka-Dobrowolska, W. ; Bator, G. ; Sobczyk, L. ; Grech, E. ; Nowicka-Scheibe, J. ; Pawlukojc, A. ; Wuttke, J.FZJ*

2010
Elsevier New York, NY [u.a.]

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Please use a persistent id in citations: doi:10.1016/j.molstruc.2010.04.041

Abstract: The crystal structure of 2:1 picric acid (PAH) with tetramethylpyrazine (TMP) was determined by using X-ray diffraction studies. Two equivalent N+-H center dot center dot center dot O- hydrogen bonds are formed with the length of 2.601 angstrom (calculated 2.640 angstrom). In the IR spectra very broad doublet at ca. 2000 and 2400 cm(-1) is observed, which can be interpreted as due to symmetric and asymmetric N+-H vibrations. In neutron backscattering two tunnel splittings are observed, in agreement with the symmetry of 2:1 assemblies. At 4 K the tunnel peaks are located at 3.17 and 4.24 mu eV. (C) 2010 Elsevier B.V. All rights reserved.

Keyword(s): J ; Tetramethylpyrazine-picric acid complex (auto) ; Hydrogen bond (auto) ; Infra-red spectra (auto) ; Tunneling splitting (auto)

Note: This work was supported by the Polish Ministry of Science and Higher Education (Project Register No. N N204 2497 34). This research project has been supported by the European Commission under the 7th Framework Programme through the Key Action: Strengthening the European Research Area, Research Infrastructures. Contract No. 226507 (NMI3).

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Contributing Institute(s):

1. Streumethoden (IFF-4)
2. Neutronenstreuung (IFF-5)
3. JCNS (Jülich Centre for Neutron Science JCNS (JCNS) ; JCNS)

Research Program(s):

1. BioSoft: Makromolekulare Systeme und biologische Informationsverarbeitung (P45)
2. Großgeräte für die Forschung mit Photonen, Neutronen und Ionen (PNI) (P55)
3. NMI3 - Integrated Infrastructure Initiative for Neutron Scattering and Muon Spectroscopy (226507) (226507)

Experiment(s):

1. SPHERES: Backscattering spectrometer (NL6S)

Appears in the scientific report 2010

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