New potential HEDMs with a pyridazine core: Structural modeling and assessment of thermochemical properties

Abstract

The results of modeling the structure of compounds 2,4,7,9-tetranitrobenzo[c]cinnoline (1) and 1,2,3,4-tetrazino[5,6-f]pyridazino-1,2,3,4-tetrazine 1,3,7,9-tetra-N-oxides (2) containing a pyridazine core are presented. The structure in the gas phase was estimated by quantum chemistry methods (DFT, B3LYP), on the basis of which the Atom-Atom Potentials method was used to model crystal packings in 35 most common space symmetry groups, which made it possible to identify the optimal packings and structural classes corresponding to them. Some physicochemical properties of the compounds have been calculated. It has been determined that the compounds under consideration have a molecular-crystal density of 2 g/cm3 and a high enthalpy of formation, which indicates the prospects for their use as high-energy-density materials.

Keywords

• Pyridazines
• Nitrogen-rich heterocycle
• DFT
• Atom-atom potentials method
• Crystal structure prediction
• Energetic properties