Raman and far‐infrared study of the lattice vibrations of solid nitromethane

Prystupa, D. A.; Anderson, A.; Torrie, B. H.

doi:10.1002/jrs.1250200602

Cited by 4 publications

(1 citation statement)

References 27 publications

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“…This is illustrated by plots of correlation functions for the tumbling (Figure a) and spinning motion (Figure b) as functions of time. Because of the large difference between the moments of inertia for rotation about the axis perpendicular to the plane of nitro group ( I x = 85.59 amu Å 2 ) and for rotation about an axis aligned along the C−N bond ( I z = 48.23 amu Å 2 ), it is expected that the spinning motion will be more rapid than the tumbling motion leading to a smaller correlation time for the former. Additionally, we observe that rotational correlation times decrease with increasing temperature.…”

Section: Resultsmentioning

confidence: 99%

Molecular Dynamics Simulations of Liquid Nitromethane

2001

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A classical potential consisting of both intramolecular and intermolecular (Buckingham and Coulombic) terms that was developed for the simulation of crystalline nitromethane has been used to investigate the dynamics of liquid nitromethane at various temperatures and pressures. The validation of the proposed potential model was done for a large number of static and dynamic properties including the heat of vaporization, the variation of density with temperature and pressure, the thermal expansion coefficient, the self-diffusion coefficients, the viscosity coefficient, the dielectric constant, the bulk modulus, and the variation of vibrational frequencies with pressure. The analyses performed using constant pressure and temperature and constant volume and temperature molecular dynamics simulations show that the potential accurately reproduces the structural properties of liquid nitromethane at ambient pressure in the temperature range 260-374 K as well as the compression effects up to 14.2 GPa.

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Section: Resultsmentioning

confidence: 99%

Molecular Dynamics Simulations of Liquid Nitromethane

2001

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Raman and infrared investigations at room temperature of the internal modes behaviour in solid nitromethane‐h₃ and ‐d₃ up to 45 GPa

Ouillon¹,

Pinan-Lucarré²,

Canny³

et al. 2007

J Raman Spectroscopy

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International audienceRaman and infrared spectra of internal phonons in solid nitromethane-h3 and -d3 were measured as a function of pressure in the range 0 – 40 GPa at room temperature. Experiments were performed in diamond anvil cells. The evolution of the splitting of the various modes in condition of nearly hydrostatic compression supports the maintenance of the P21 21 21 crystal structure until the material chemically transforms into an amorphous phase. The observed pressure-induced shifts of vibrational wavenumbers are consistent with computations recently reported in the literature. Infrared and Raman spectroscopies deliver complementary information on the internal modes behaviour. The continuous evolution of the infrared band shapes suggests a weak molecular distortion during the compression process. The strong modifications that are observed in the Raman bands of the nitro group are attributed to polarization effects arising from a rearrangement of the molecules inside the unit cell in the pressure range 10 – 12 GPa, a consequence of a close intermolecular O · · ·H approac

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