Some Novel Tricyclic Caged-Nitramines - A DFT Study

Abstract

A tricyclic caged-nitramine structure having embedded RDX base has been designed. It also has three etheric linkages in the cage structure. In that sense it reminds TEX structure but it has much better oxygen balance than RDX and TEX. Then two hetero atom exchange operation (N to O replacement) at a time has been carried out to produce different isomeric structures. Through optimization process (B3LYP/6-311++G(d,p)) they have yielded some conformers and stereoisomers. The effect of heteroatom replacement on various geometrical, quantum chemical and spectral properties of the isomers have been investigated and discussed.

Some CL-20 based energetic cocrystals - A review

“…Its crystal structure was determined using single crystal X-ray experiment. The results show that the crystal is orthorhombic, having space group Pbca with crystal parameters of a=0.9735(2) nm, b=1.9912(6) nm, c=2.4695 (6) nm, α=β=γ=90°, V=4.787 nm 3 , and Z=8. The thermal decomposition and impact sensitivity of the product were measured by differential scanning calorimetry (DSC) and sensitivity test, respectively.…”

“…Chen and coworkers performed molecular dynamics simulations (MD) (within Discover code) for the purpose of studying the difference of mixing and cocrystallization Some CL-20 based energetic cocrystals -A review 353 of TNT (2,4,6-trinitrotoluene) and CL-20 (2,4,6,8,10,12-hexanitrohexaazaisowurtzitane) [116]. Three kinds of mixing models were created as follows: 1) An amorphous cell containing eight TNT molecules and eight CL-20 molecules was created by Amorphous cell module.…”

“…constitute an important class of explosive materials which include the explosives, propellants, and pyrotechnics [1][2][3][4]. CL-20 is a caged-type nitramine [5,6]. CL-20, is often found in these energetic-energetic type cocrystals.…”