Structural and vibrational characterization of tetracyanoethylene-hexamethylbenzene as a function of pressure

The Journal of Physical Chemistry. a
Jennifer A Ciezak, Juscelino B Leão

Abstract

The neutron powder diffraction and inelastic neutron scattering (INS) spectra of the electron donor-acceptor complex, tetracyanoethylene-hexamethylbenzene have been studied as a function of pressure to 0.414 GPa. Using the PW91 and PBE density functional theories, the unit cell vectors were calculated as a function of pressure and are compared to those experimentally obtained from the diffraction data. The calculated lattice vectors display large errors at low pressures but were found to be in close agreement with the experimental vectors at 0.414 GPa. Comparison of the experimental INS spectra of the TCNE-HMB enabled assignment of specific vibrational modes while providing a direct measurement of the effect of pressure on the complex. The PW91 vibrational frequency calculations reproduced both the vibrational intensities and frequencies with relative accuracy.

References

Apr 15, 1990·Physical Review. B, Condensed Matter·D Vanderbilt
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May 5, 2005·Journal of the American Chemical Society·M PlazanetM R Johnson
Jul 13, 2006·The Journal of Physical Chemistry. a·Bruce S HudsonHorst Prinzbach

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Citations

Aug 23, 2011·Journal of the American Chemical Society·Jianhui Tian, Angel E Garcia
Jul 21, 2011·Physical Chemistry Chemical Physics : PCCP·Camilo A Jimenez-CruzAngel E Garcia
Jan 31, 2013·Physical Chemistry Chemical Physics : PCCP·M B Prigozhin, M Gruebele
Mar 20, 2014·Quarterly Reviews of Biophysics·Hannah Gelman, Martin Gruebele
Jan 5, 2007·The Journal of Physical Chemistry. a·Jennifer A CiezakRussell J Hemley

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