title: 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.
abstract: X-ray diffraction studies show that molecules of the 1,2,3,5-tetramethoxybenzene (TMOB)(2) x 1,2,4,5-tetracyanobenzene complex form ...CCDCCDCC... columns with the short distances between molecular planes of C and D molecules equal to 3.186 A. 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.
authors.affiliation: Joint Institute for Nuclear Research, 141980 Dubna, Russia.
authors.forename: Andrzej
authors.initials: A
authors.lastname: Pawlukojć
authors.forename: Michael
authors.initials: M
authors.lastname: Prager
authors.forename: Wanda Sawka
authors.initials: WS
authors.lastname: Dobrowolska
authors.forename: Grazyna
authors.initials: G
authors.lastname: Bator
authors.forename: Lucjan
authors.initials: L
authors.lastname: Sobczyk
authors.forename: Alexander
authors.initials: A
authors.lastname: Ivanov
authors.forename: Stéphane
authors.initials: S
authors.lastname: Rols
authors.forename: Eugeniusz
authors.initials: E
authors.lastname: Grech
authors.forename: Joanna
authors.initials: J
authors.lastname: Nowicka-Scheibe
authors.forename: Tobias
authors.initials: T
authors.lastname: Unruh