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
Pawlukojć A, Prager M, Dobrowolska WS, Bator G, Sobczyk L, Ivanov A, Rols S, Grech E, Nowicka-Scheibe J, Unruh T (2008)
Publication Status: Published
Publication Type: Journal article
Publication year: 2008
Journal
Publisher: AMER INST PHYSICS
Book Volume: 129
Journal Issue: 15
DOI: 10.1063/1.2990650
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]
Authors with CRIS profile
Involved external institutions
Forschungszentrum Jülich / Research Centre Jülich (FZJ)
Germany (DE)
University of Wroclaw / Uniwersytet Wrocławski
Poland (PL)
Institute Laue-Langevin (ILL)
France (FR)
West Pomeranian University of Technology Szczecin / Zachodniopomorski Uniwersytet Technologiczny w Szczecinie (ZUT)
Poland (PL)
Germany (DE)
University of Wroclaw / Uniwersytet Wrocławski
Poland (PL)
Institute Laue-Langevin (ILL)
France (FR)
West Pomeranian University of Technology Szczecin / Zachodniopomorski Uniwersytet Technologiczny w Szczecinie (ZUT)
Poland (PL)
How to cite
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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