Structural and vibrational properties of solid nitromethane under high pressure by density functional theory
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Abstract:
The structural, vibrational, and electronic properties of solid nitromethane under hydrostatic pressure of up to 20 GPa have been studied using density functional theory. The changes of cell volume, the lattice constants, and the molecular geometry of solid nitromethane under hydrostatic loading are examined, and the bulk modulus B0 and its pressure derivative B0' are fitted from the volume-pressure relation. Our theoretical results are compared with available experiments. The change of electron band gap of nitromethane under high pressure is also discussed. Based on the optimized crystal structures, the vibrational frequencies for the internal and lattice modes of the nitromethane crystal at ambient and high pressures are computed, and the pressure-induced frequency shifts of these modes are discussed.Keywords:
Hydrostatic pressure
Lattice constant
Crystal (programming language)
Ambient pressure
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The reaction of titanium(IV) chloride with nitromethane to give a 1 : 1 complex is described. Physical measurements are described which suggest that the nitromethane molecule acts as a bidentate ligand.
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A method for the formation of arylnitromethanes is described that employs readily available aryl halides or triflates and small amounts of nitromethane in a dioxane solvent, thereby reducing the hazards associated with this reagent. Specifically, 2–10 equiv (1–5% v/v) of nitromethane can be employed in comparison to prior work that used nitromethane as solvent (185 equiv). The present transformation provides high yields at relatively low temperatures and tolerates an array of functionality, including heterocycles and substantial steric encumbrance.
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A novel N,N-dibenzyl diaminomethylenemalononitrile organocatalyst efficiently promoted asymmetric Henry reactions of trifluoromethyl enones with nitromethane, affording corresponding highly functionalized products in high yields with excellent enantioselectivities (up to 90% ee). This study is the first to report the successful example of the asymmetric 1,2-additions of nitromethane to trifluoromethyl enones.
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Abstract : Samples were taken at random from 60 barrels of nitromethane which were stored at Yuma Proving Grounds in Arizona and sent to Southwest Research Institute for analyses. The nitromethane content was determined for each along with contaminate analyses for nitroethane, 2-nitropropane, water, and metals. The results indicated the following: Nitromethane - 98 or greater, Nitroethane - 1.1 or less, 2-Nitropropane - 0.2 or less, Water - 0.11 or less and Metals - Trace (less than 10 ppb). These barrels have been exposed under varying degrees of environmental conditions and changes. Contamination and degradation to the nitromethane may have occurred during the storage period. An analysis is required to determine whether the material has deviated dramatically from the specifications furnished by the supplier. This analysis will determine whether the stored nitromethane is suitable for use in another application. Analytical methods include atomic absorption, mass spectroscopy, gas chromatograph and Fourier transform infrared.
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The most significant solvent properties of nitromethane are discussed. Values are tabulated for its most relevant physicochemical properties and of its solvation parameters. Examples are given of typical electrochemical studies carried out in this solvent. Impurities present in commercial nitromethane are listed, and a recommended purification procedure is described. Precautions dictated by the potential explosion hazard of nitromethane are discussed.
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