Theoretical Study on Nitroso-Substituted Derivatives of Azetidine as Potential High Energy Density Compounds

At the B3PW91/6-311+G(d,p)//MP2/6-311+G(d,p)level,molecular densities,detonation velocities,and detonation pressures of nitroso substituted derivatives of azetidine with their thermal stabilities were investigated to look for high energy density compounds(HEDCs).It was found that the azetidine derivatives had high heat of formation(HOF)and large bond dissociation energy(BDE).Intramolecular hydrogen bonds were located in three molecules(1,4,and 5),and the molecular stability were improved markedly as well.For 5 and 6,the detonation performances(D=9.36km/s and 10.80km/s,P=44.42GPa and 60.70GPa,respectively)meet requirements as high energy density compounds.This work may provide basic information for further study of title compounds.

Theoretical Calculation about the High Energy Density Molecules of Nitrate Ester Substitution Derivatives of Prismane

The nitrate ester substitution derivatives of prismane were studied at the B3LYP/6-311G＊＊ level. The sublimation enthalpies and heats of formation in gas phase and solid state were calculated. The detonation performances were also predicted by using the famous Kamlet-Jacbos equation. Our calculated results show that introducing nitrate ester group into prismane is helpful to enhance its detonation properties. Stabilities were evaluated through the bond dissociation energies, bond order, characteristic heights（H50） and band gap calculations. The trigger bonds in the pyrolysis process of prismane derivatives were confirmed as O–ON2 bond. The BDEs of all compounds were large, so these prismane derivatives have excellent stability consistent with the results of H50 and band gap.

Design and Selection of High Energy Materials based on 4,8-Dihydrodifurazano[3,4-b,e]pyrazine

In order to search for high energy density materials,various 4,8-dihydrodifurazano[3,4-b,e]pyrazine based energetic materials were designed.Density functional theory was employed to investigate the relationships between the structures and properties.The calculated results indicated that the properties of these designed compounds were influenced by the energetic groups and heterocyclic substituents.The-N3 energetic group was found to be the most effective substituent to improve the heats of formation of the designed compounds while the tetrazole ring/-C(NO_(2))_(3) group contributed much to the values of detonation properties.The analysis of bond orders and bond dissociation energies showed that the addition of-NHNH2,-NHNO_(2),-CH(NO_(2))_(3) and-C(NO_(2))_(3) groups would decrease the bond dissociation energies remarkably.Compounds A8,B8,C8,D8,E8,and F8 were finally screened as the potential candidates for high energy density materials since these compounds possess excellent detonation properties and acceptable thermal stabilities.Additionally,the electronic structures of the screened compounds were calculated.

Looking for High Energy Density Molecules in the Nitro-substituted Derivatives of Pyridazine

A series of derivatives of pyridazine were designed through substituting hydrogens on the pyridazine ring with nitro groups.To explore the thermal stability of the title molecules,heats of formation,bond dissociation energies,and bond orders were calculated at the B3PW91/6-311+G(d,p)level.To confirm the potential usage as high energy density compounds,the detonation pressure and detonation velocity were predicted by using the empirical Kamlet-Jacobs(K-J)equation.Based on our calculated results,both thermal and kinetic stabilities of the title molecules are confirmed with good detonation characters.Especially,3,4,5-trinitropyridazide and 3,4,6-trinitropyridazide represent excellent detonation parameters better than 1,3,5-trinitro-1,3,5-triazacyclohexane(RDX)and are screened out as potential high energy density compounds.

Theoretical Exploration about the Detonation Performance and Thermal Stability of the Nitro-substituted Derivatives of Guanine

The nitro-substituted derivatives of guanine are designed and calculated to explore novel high energy density materials.To explore the thermal stability of title molecules,the heat of formation(HOF),bond dissociation energy(BDE),and bond order of the trigger bond are calculated.To predict the possibility used as high energy density compounds,the detonation pressure(P),detonation velocity(D),explosive heat(Q),and crystal density(ρ)are calculated by using the classical Kamlet-Jacobs(K-J)equation.Based on our calculations,E(D=8.93 km/s,P=37.21 GPa)is confirmed as the potential high energy density compound.