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Theoretical predictions of the initial decomposition steps of dimethylnitramine
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10.1063/1.1990121
/content/aip/journal/jcp/123/7/10.1063/1.1990121
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/7/10.1063/1.1990121

Figures

Image of FIG. 1.
FIG. 1.

Energy profile calculated at the (solid line) and (dashed line) levels of theory for elimination, Eq. (1). The N–N dissociation energy computed using is . N: black; O: dark grey; C: light grey; H: white.

Image of FIG. 2.
FIG. 2.

Optimized structures at the level theory of (a) DMNA, (b) TS1 for the HONO elimination reaction, and (c) TS2 for the rearrangement reaction . The labels of the atoms and distances in Å are shown.

Image of FIG. 3.
FIG. 3.

Energy profile computed at the (solid line) and (dashed line) levels of theory for the HONO elimination reaction, Eq. (2).

Image of FIG. 4.
FIG. 4.

Energy profile computed at the (solid line) and (dashed line) levels of theory for the DMNA rearrangement products.

Image of FIG. 5.
FIG. 5.

Plot of for (dashed line) elimination, (solid line) HONO elimination, and (dotted line) rearrangement. The values of the Arrhenius parameters are given in Table X. Also, the tunneling effect for HONO elimination is included: Eckart model (-∙-); and Eckart three-parameter potential model (-∙∙-).

Tables

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Table I.

Energies of the and HONO elimination reactions for various nitramines from published experimental and theoretical studies.

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Table II.

Geometrical parameters for DMNA and the transition states for the HONO elimination (TS1) and nitro-nitrite rearrangement (TS2) reactions. Lengths are in Å and angles in degrees. See Fig. 2 for labeling of the atoms.

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Table III.

Calculated harmonic frequencies () and rotational constants (GHz) of DMNA at the B3LYP/ level of theory.

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Table IV.

Energies of DMNA, , and (in hartrees) and for the elimination reaction (in ). The basis set is used at all levels of theory.

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Table V.

Comparison of the calculated and experimental Arrhenius parameters for the DMNA decomposition pathways.

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Table VI.

Energies of , HONO, and TS1 (hartrees) and for the HONO elimination reaction and the reaction energy barrier, (TS1) , relative to DMNA .

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Table VII.

Calculated harmonic frequencies () and rotational constants (GHz) of TS1 (HONO elimination) and TS2 (-NONO rearrangement) at the B3LYP/ level of theory.

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Table VIII.

Comparison between Eckart and three-parameter tunneling corrections at various temperatures for the HONO elimination reaction of DMNA.

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Table IX.

Energies of trans and cis isomers of , of the rearrangement reaction, and the energy barrier, (TS2), respect to DMNA in . The values of and (TS2) are corrected by zero-point energy.

Generic image for table
Table X.

Arrhenius parameters for dissociation, HONO elimination, and rearrangement obtained at the level of theory.

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/content/aip/journal/jcp/123/7/10.1063/1.1990121
2005-08-23
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Theoretical predictions of the initial decomposition steps of dimethylnitramine
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/7/10.1063/1.1990121
10.1063/1.1990121
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