The structure, methyl rotation reflected in inelastic and quasielastic neutron scattering and vibrational spectra of 1,2,3,5-tetramethoxybenzene and its 2:1 complex with 1,2,4,5-tetracyanobenzene

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Details zur Publikation

Autor(en): Pawlukojć A, Prager M, Dobrowolska WS, Bator G, Sobczyk L, Ivanov A, Rols S, Grech E, Nowicka-Scheibe J, Unruh T
Zeitschrift: Journal of Chemical Physics
Verlag: AMER INST PHYSICS
Jahr der Veröffentlichung: 2008
Band: 129
Heftnummer: 15
ISSN: 0021-9606


Abstract


X-ray diffraction studies show that molecules of the 1,2,3,5-tetramethoxybenzene (TMOB)(2)center dot 1,2,4,5-tetracyanobenzene complex form center dot center dot center dot CCDCCDCC center dot center dot center dot columns with the short distances between molecular planes of C and D molecules equal to 3.186 angstrom. The vibrational spectra recorded by using the inelastic neutron scattering, Raman, IR, and quasielastic neutron scattering (QENS) techniques aided by density functional theory calculations for the isolated molecules and the crystalline state enabled all four inequivalent librational modes, ascribed to the methoxy groups, to be analyzed. A rather good consistency was found between the experimental frequencies and those calculated for the crystal. The consistency was also achieved between the experimental structure of molecules and the theoretically reproduced one. A close similarity of the structures of the TMOB molecule isolated and in the complex is taken as a sign of dominating intramolecular interaction. The QENS spectra contain three Lorentzians of relative intensities of 1:1:2. Thus the two most strongly hindered of the four inequivalent methoxy groups in the crystalline lattice are characterized by rather similar barrier heights in good agreement with the packing analysis. (c) 2008 American Institute of Physics. [DOI: 10.1063/1.2990650]



FAU-Autoren / FAU-Herausgeber

Unruh, Tobias Prof. Dr.
Professur für Nanomaterialcharakterisierung (Streumethoden)


Autor(en) der externen Einrichtung(en)
Forschungszentrum Jülich GmbH (FZJ)
Institute Laue-Langevin (ILL)
University of Wroclaw
West Pomeranian University of Technology Szczecin / Zachodniopomorski Uniwersytet Technologiczny w Szczecinie (ZUT)


Zitierweisen

APA:
Pawlukojć, A., Prager, M., Dobrowolska, W.S., Bator, G., Sobczyk, L., Ivanov, A.,... Unruh, T. (2008). The structure, methyl rotation reflected in inelastic and quasielastic neutron scattering and vibrational spectra of 1,2,3,5-tetramethoxybenzene and its 2:1 complex with 1,2,4,5-tetracyanobenzene. Journal of Chemical Physics, 129(15). https://dx.doi.org/10.1063/1.2990650

MLA:
Pawlukojć, Andrzej, et al. "The structure, methyl rotation reflected in inelastic and quasielastic neutron scattering and vibrational spectra of 1,2,3,5-tetramethoxybenzene and its 2:1 complex with 1,2,4,5-tetracyanobenzene." Journal of Chemical Physics 129.15 (2008).

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