In silico investigations of high-energy density properties and effect of ring fusion on dinitropyrazole derivatives

Abstract

Highlights1. The molecular geometry, AIM analysis, electrostatic and IBSI, PDA and NBO properties of the 34DNP and DNPP molecules were analysed.2. The tilted -NO2 in the isolated pyrazole ring is favorable for increasing the O-O bond character in -NO2 and leads to less favorable bonding with the pyrazole ring.3. The dinitropyrazole ring fusion provides coplanarity to -NO2 with the pyrazole ring and less steric interaction with the molecule.4. The isolated pyrazole ring provides higher acidity to the attached hydrogen than the fused pyrazole ring.