Comparative computational analysis of some nitramine and difluoramine structures, dissociation energies and heats of formation

Density functional theory study of piperidine and diazocine compounds

“…It should be pointed out that we select the C R (R = NF 2 and NO 2 ) bonds, N NO 2 bond, C C and C N bonds on the ring as the possible breaking bond at the UB3LYP/6-311G** level. The values of bond dissociation Table 3 Bond dissociation energies (BDE, kcal/mol) for A-B (g) → A·(g) + B·(g) at the UB3LYP/6-311G** Level [3,4,[32][33][34]. TNAZ (1,3,3-trinitroazetidine) is the four-membered ring analog for the title compounds.…”

Predicting heats of formation of energetic materials using quantum mechanical calculations

“…The predictions for 35 molecules have a rms deviation from experimental results of 3.1 kcal/mol. Surface electrostatic potentials of individual molecules were generated and used in empirical equations for heats of sublimation and vaporization as recommended by Politzer and coworkers [23][24][25][26][27][28][29]. These functions were parameterized using 27 and 36 sets of experimental values for the heats of vaporization and sublimation, respectively.…”

“…4 and 5 using theoretical predictions alone, tools must be developed to predict enthalpies of phase change. Such tools have been developed by Politzer and coworkers for different types of organic compounds with a significant degree of success [23][24][25][26][27][28][29].…”

“…Functional relationships based on such correlations can be determined through the following procedure: First, Politzer et al recommend determining the low-energy structure of a molecule through quantum mechanical prediction, then calculating the molecular surface area (SA) for this structure [23][24][25][26][27][28][29]. In this approach, the SA is defined to be that corresponding to the 0.001 electrons/bohr 3 isosurface of the electron density.…”

“…In a series of studies that investigate the relation of bulk properties of a material with molecular properties [23][24][25][26][27][28][29], Politzer and coworkers have clearly established that correlations exist between the electrostatic potential of a molecule and its condensed-phase properties, including the heats of sublimation [27] and vaporization [24,26]. Functional relationships based on such correlations can be determined through the following procedure: First, Politzer et al recommend determining the low-energy structure of a molecule through quantum mechanical prediction, then calculating the molecular surface area (SA) for this structure [23][24][25][26][27][28][29].…”