Comparative Characteristic of Energy Content Calculating Methods for the furazan series as an example of energetic materials

Abstract

The significant expenditures for organic synthesis of high‐energy materials necessitate an a priori evaluation of prospects for physical‐chemical parameters. The most important of these parameters is the heat of formation characterizing this or the other compound suggested for synthesis. This study describes and analyzes the most well‐known and widely used schemes and methods for evaluating and predicting the energy capacity of high‐energetic materials. The accuracy of calculations is evaluated for different schemes; the limits of their applicability are determined.

Computer simulation for prediction of performance and thermodynamic parameters of high energy materials

“…Conjugated bonds are denoted by 7 or −7, the latter if the bond is part of the ring system. Thus, O (2) represents an oxygen atom with one double bond, O (1, 1) two single bonds, and O (−1, −1) two single bonds that are also part of a ring system. Some of the bonding environments correspond to extremely rare situations, such as C (−1, −1), C (−2, −2) or N (1, 1, 1, 1) and some of these are grouped together.…”

“…Of particular importance in designing new explosives, is the ability to predict performance of compounds before the laborious and expensive task of synthesizing them [1]. Rigorous mathematical approaches developed at present, allow one to formalize the knowledge of specialists in synthesis [2]. The search of energetic materials is best carried out presently using thermodynamics and molecular engineering approaches, which help in designing efficient materials.…”

Synthesis, characterization and thermal studies on furazan- and tetrazine-based high energy materials

“…(9). The title compound (4) was also used as a precursor for the synthesis [17] of DHTz (9). 3,6-Bis(3,5-dimethyl pyrazolyl-1-yl)-1,2-dihydro-1,2, 4,5-tetrazine (4) (27.3 g, 0.1 mol) was taken in a reaction flask and 150 cm 3 of acetonitrile was added.…”

“…Theoretical modelling studies reported by Russian workers [4] bring out the potential of furazan and furoxans as advanced HEMs. Furazan-based HEMs are interesting class of compounds due to their low vulnerability and high density emanating from planarity of the ring, positive heat of formation, and high percentage of nitrogen content [5].…”

Theoretical studies of furoxan-based energetic nitrogen-rich compounds

“…Many experimental and computational studies were centered on benzofuroxans [10][11][12], poly-furoxans on a chain or a circle [13][14][15][16][17][18][19][20], and macrocycles [6,[21][22][23][24][25], but single furoxan systems have been studied less extensively [4,[26][27][28][29][30]. Khmelnitskii and coworkers [30] reported the synthesis of 3,4-dinitrofuroxan (DNFX), a highly oxidized and fully nitrated heterocycle.…”