In the last years, the discovery of new energetic materials has accelerated due to the use of the computational quantum chemistry, identifying innovative compounds with promising energy properties. The estimate of these, as the heat of formation, density, speed of the detonation, pressure of the detonation and sensibility, allow us in a following stage, to select to the candidates potentials for laboratory synthesis. In this paper, we study the structural, electronic and spectroscopic properties of the new fullerenes nitrogen's, obtained by technical of prediction quantum. The calculations were carried out with semiempirical (PM3) and ab initio (UHF) methods.

The new energetic material2,2,5,5,7,7-hexanitrooctahydro-1,4,3-(azanetriylmethano)-1-azacyclobuta[cd]pent alene or Poliazaheterociclo hexanitrado (PAHN) with dense and highly stressed structure has been studied theoretically describing a possible synthetic pathway_compared with traditional energetic materials. The characterization of the molecule is based on spectral analysis of the type 13C y15N RMN, UV / Vis and Infrared. The performance parameters of the detonation were estimated using the Kamlet-Jacobs equations. The calculations were carried out through the new PM6 semi-empirical method (Parametric Model 6). The optimized geometrical parameters and heats of formation were obtained by ab initio method (UHF/6-31g*) and PM6 respectively.

In the last years, the discovery of new energetic materials has accelerated due to the use of the computational quantum chemistry, identifying innovative compounds with promising energy properties. The estimate of these, as the heat of formation, density, speed of the detonation, pressure of the detonation and sensibility, allow us in a following stage, to select to the candidates potentials for laboratory synthesis. In this paper, we study the structural, electronic and spectroscopic properties of the new fullerenes nitrogen's, obtained by technical of prediction quantum. The calculations were carried out with semiempirical (PM3) and ab initio (UHF) methods.

El nuevo material energético 2,2,5,5,7,7-hexanitrooctahidro-1,4,3-(azanetriilmetano)-1-azaciclobuta[cd]pentale no o Poliazaheterociclo hexanitrado (PAHN) con estructura densa y altamente tensionada ha sido estudiado teóricamente describiéndose u11a posible via sintética comparada con materiales energéticos tradicionales. La caracterización de la molécula se ha basado en análisis espectrales del tipo RMN (13)C y (15)N, UV/Vis e Infrarrojo. Los parámetros de la performance de detonación fueron estimados mediante las ecuaciones de Kamlet-Jacobs. Los cálculos fueron llevados a cabo por medio del nuevo método semi-empírico PM6 (Parametric Model 6).