Crystal structure of nitromethane up to the reaction threshold pressure

The Journal of Physical Chemistry. B
Margherita CitroniVincenzo Schettino

Abstract

Angle dispersion X-ray diffraction (AXDX) experiments on nitromethane single crystals and powder were performed at room temperature as a function of pressure up to 19.0 and 27.3 GPa, respectively, in a membrane diamond anvil cell (MDAC). The atomic positions were refined at 1.1, 3.2, 7.6, 11.0, and 15.0 GPa using the single-crystal data, while the equation of state (EOS) was extended up to 27.3 GPa, which is close to the nitromethane decomposition threshold pressure at room temperature in static conditions. The crystal structure was found to be orthorhombic, space group P2(1)2(1)2(1), with four molecules per unit cell, up to the highest pressure. In contrast, the molecular geometry undergoes an important change consisting of a gradual blocking of the methyl group libration about the C-N bond axis, starting just above the melting pressure and completed only between 7.6 and 11.0 GPa. Above this pressure, the orientation of the methyl group is quasi-eclipsed with respect to the NO bonds. This conformation allows the buildup of networks of strong intermolecular O...H-C interactions mainly in the bc and ac planes, stabilizing the crystal structure. This structural evolution determines important modifications in the IR and Raman spec...Continue Reading

References

Dec 13, 2006·Nature Materials·Lucia CiabiniSimone Raugei

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Citations

Aug 21, 2009·The Journal of Chemical Physics·Ali Siavosh-HaghighiDonald L Thompson
Dec 17, 2009·The Journal of Chemical Physics·Richard DawesDonald L Thompson
Jun 7, 2011·The Journal of Chemical Physics·Samuele FanettiRoberto Bini
May 17, 2013·The Journal of Chemical Physics·S AppalakondaiahS Lebègue
Mar 23, 2011·Journal of Computational Chemistry·Chaoyang ZhangMingfei Zhou
Feb 9, 2017·The Journal of Physical Chemistry. a·James P Larentzos, Betsy M Rice
Dec 17, 2018·The Journal of Chemical Physics·Akio YoshinakaAnguang Hu
Sep 23, 2009·The Journal of Physical Chemistry. B·Margherita CitroniVincenzo Schettino
Apr 23, 2021·Physical Chemistry Chemical Physics : PCCP·Akio YoshinakaAnguang Hu
Apr 28, 2021·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Junyu FanJijun Zhao
Jul 9, 2010·The Journal of Physical Chemistry. B·Margherita CitroniVincenzo Schettino
Sep 4, 2010·The Journal of Physical Chemistry. a·Jennifer L HodgsonMichelle L Coote
Nov 9, 2011·Journal of the American Chemical Society·Gergana KolevaPaul von R Schleyer
Dec 9, 2010·The Journal of Physical Chemistry. B·Ali Siavosh-HaghighiDonald L Thompson

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