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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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10.1063/1.2990650
/content/aip/journal/jcp/129/15/10.1063/1.2990650
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/15/10.1063/1.2990650

Figures

Image of FIG. 1.
FIG. 1.

Numbering scheme of TMOB molecules in the neat compound. A and B labeling corresponds to the two different molecules in the unit cell. Displacement ellipsoids are shown at the 30% probability level.

Image of FIG. 2.
FIG. 2.

Packing of TMOB molecules seen along the -axis.

Image of FIG. 3.
FIG. 3.

The structure and numbering scheme of TMOB and TCNB molecules in the 2:1 complex. Displacement ellipsoids are shown at the 30% probability level.

Image of FIG. 4.
FIG. 4.

The columnar packing of TMOB and TCNB in the lattice.

Image of FIG. 5.
FIG. 5.

The mutual arrangement of TMOB and TCNB molecules seen perpendicularly to their planes.

Image of FIG. 6.
FIG. 6.

IR absorption spectra of complex and its components recorded for fluorolube suspension in the region of and vibration.

Image of FIG. 7.
FIG. 7.

IR absorption spectra of complex and its components recorded for Nujol suspension in the low frequency region down to .

Image of FIG. 8.
FIG. 8.

The Raman spectra of the complex and its components recorded for powder samples.

Image of FIG. 9.
FIG. 9.

INS combined spectra of TMOB and TCNB taken from IN4 spectrometer for two ( and ) energies of incident neutrons at .

Image of FIG. 10.
FIG. 10.

INS spectrum of TMOB taken from IN1-BeF spectrometer at compared with simulated ones for isolated molecules of TMOB and for the crystalline state.

Image of FIG. 11.
FIG. 11.

INS spectrum of TCNB taken from IN1-BeF spectrometer at compared with simulated ones for isolated molecules of TMOB and for the crystalline state.

Image of FIG. 12.
FIG. 12.

Quasielastic spectra of . Sample temperatures (○), 110 (◻), 130 (◇), 190 (▲), and 270 (+). Solid lines are fits.

Image of FIG. 13.
FIG. 13.

Arrhenius representation of the temperature dependence of the quasielastic linewidths.

Tables

Generic image for table
Table I.

Crystal data and structure refinement.

Generic image for table
Table II.

Calculated and experimental frequencies for TMOB. (Frequencies for calculations scaled by 0.96.)

Generic image for table
Table III.

Calculated and experimental frequencies for . Frequencies for calculations scaled by 0.96.

Generic image for table
Table IV.

Parameters of the fitting to the Arrhenius equation.

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/content/aip/journal/jcp/129/15/10.1063/1.2990650
2008-10-16
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: 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
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/15/10.1063/1.2990650
10.1063/1.2990650
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