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1 Central European Journal of Energetic Materials

1 2007

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Effects of Electric Fields Upon Energetic Molecules: Nitromethane and Dimethylnitramine

Politzer P., Murray J. S., Concha M. C., Lane P.

Central European Journal of Energetic Materials

2007

Vol. 4, nr 4

3-21

We have investigated computationally (B3PW91/6-31G**) the effects of electric fields upon certain properties - dipole moments, energies, geometries and electrostatic potentials – of two prototypical energetic molecules, nitromethane and dimethylnitramine. Fields of various strengths and in different directions were considered. The stronger fields significantly polarized the molecular charge distributions, especially when applied parallel to the C-NO2 and the N-NO2 bonds. These directions correspond to the principal polarities of the ground-state molecules, which these parallel fields either reinforce or counteract. With respect to geometries, the changes are primarily conformational, e.g. rotation of the methyl groups or inversion of the pyramidal nitrogen in (H3C)2N-NO2.