Decomposition of Carbon-Nitro Compounds

Wilde, Kenneth A.

doi:10.1021/ie50556a030

Cited by 30 publications

(12 citation statements)

References 6 publications

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“…Again, the data were interpreted in terms of a simple Lindemann expression. However, extrapolation of these rate coefficients to lower temperatures (593-715 K and total pressures from 0.1 to 1 bar) provides values somewhat below available measurements [71][72][73][74]. In order to reconcile the data, we have modified the high-pressure limiting rate coefficient k 49,∞ , while retaining k 49,0 from Glänzer and Troe [70].…”

Section: No X /Alkyl Reactionsmentioning

confidence: 99%

Sensitizing effects of NOx on CH4 oxidation at high pressure

Rasmussen

Glarborg

2008

Combustion and Flame

132

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Section: No X /Alkyl Reactionsmentioning

confidence: 99%

Sensitizing effects of NOx on CH4 oxidation at high pressure

Rasmussen

Glarborg

2008

Combustion and Flame

132

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“…The photolysis of 21P was carried out at three convenient * excimer laser wavelengths (222, 249, and 308 nm) 9 and the times, where diffusion removes species from the detection region.…”

Section: Amentioning

confidence: 99%

Multiple product channels in the collision-free UV photodissociation of 2-nitropropane

Radhakrishnan

Parr

Wittig

1984

Chemical Physics Letters

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“…The decomposition of organic molecules containing one or more nitro groups has been the subject of much research since long ago. Early studies (before 1960 [1][2][3][4][5] ) were devoted to analyse the pyrolysis of nitropropanes. In 1967, Spokes and Benson 6 published a very low-pressure pyrolysis study of the decomposition of nitroethane (1) and 1-and 2-nitropropane (2).…”

Section: Introductionmentioning

confidence: 99%

Density functional study of the decomposition pathways of nitroethane and 2-nitropropaneElectronic supplementary information (ESI) available: The structure of minima on the PES of nitroethane (Fig. S1) and 2-nitropropane (Fig. S2). See http://www.rsc.org/suppdata/cp/b3/b300275f/

Denis

Ventura

et al. 2003

Phys. Chem. Chem. Phys.

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Some properties of the decomposition pathways of nitroethane (1) and 2-nitropropane (2) were studied computationally at the B3LYP/6-311+G(3df,2p) level. It was found that the concerted molecular elimination (CME) pathway is the most favourable decomposition channel, but other eventually important mechanistic routes were also investigated. It was found that the CME of HONO in both nitroalkanes proceeds through relatively high barriers, 42.0 kcal mol À1 and 39.2 kcal mol À1 for 1 and 2 respectively. These values agree well with the activation energies predicted by Benson and co-workers on the basis of experimental information. The enthalpies of formation of 1 and 2 were also determined, both applying the G3 model chemistry to the atomisation reactions on the one hand, and the G3 and B3LYP methods to isodesmic reactions involving nitromethane on the other. Supporting evidence was found that the enthalpies of formation calculated in this way for 1, À24.5 AE 1 kcal mol À1 , and 2, À34.0 AE 1 kcal mol À1 , are indeed accurate enough for practical purposes. The accuracy of the density functional calculations is discussed at the light of the available experimental results.

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Decomposition of Carbon-Nitro Compounds

Cited by 30 publications

References 6 publications

Sensitizing effects of NOx on CH4 oxidation at high pressure

Sensitizing effects of NOx on CH4 oxidation at high pressure

Multiple product channels in the collision-free UV photodissociation of 2-nitropropane

Density functional study of the decomposition pathways of nitroethane and 2-nitropropaneElectronic supplementary information (ESI) available: The structure of minima on the PES of nitroethane (Fig. S1) and 2-nitropropane (Fig. S2). See http://www.rsc.org/suppdata/cp/b3/b300275f/

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