Investigation of the Effect of Various Substituents on the Density of Tetrazolium Nitrate Salts as Green Energetic Materials

Abstract

AbstractThe substitution effect of various functional groups such as –NO2, –CN, –N3, –NF2, and –NH2 on the density of tetrazolium nitrate salts is investigated through multiple linear regression method. The methodology of this work introduces a new model, which related density of tetrazolium nitrate salts to the number of fluorine and nitrogen atoms, the presence of NF2 groups, NO2 groups, as well as CH3 groups in the structural formula. The new reliable correlation shows that the NF2 and NO2 group can cause increasing the density of tetrazolium nitrate salts, especially NO2, whereas the CH3 group can decrease their density. The new proposed relationship has good reliability and predictability, so it can be used to design new rich nitrogen compounds based on tetrazolium nitrate salts as green energetic materials. These results are also tested for N,N′‐azo‐1,2,4‐triazolium nitrate salts, which is caused to derive another correlation. This correlation shows that the presence of NF2 functional groups increases the density of N,N′‐azo‐1,2,4‐triazolium nitrate salts as well as the value of nO/nC.