Experimental and Theoretical Study on the Structural and Energetic Properties of Potassium Dinitromethanide

ABSTRACT This study presents a comprehensive experimental and theoretical investigation of the structural and energetic properties of potassium dinitromethanide (KDNM). KDNM was successfully synthesized, and its key properties were experimentally measured and theoretically analyzed using density functional theory (DFT) at the B3LYP/6‐311++G(d,p) level for the molecule, and a plane‐wave pseudopotential approach for the crystal. The results show that KDNM has a higher density and heat of formation than ammonium perchlorate (AP), making it a promising green alternative oxidizer. Its ballistic properties, including specific impulse and density at a 68:18:11:3 (KDNM:Al:HTPB:DOA) composition, are comparable to AP. Additionally, KDNM displays superior detonation performance and thermal stability, suitable for smokeless, volume‐limited applications. Dispersion‐corrected DFT, particularly the PBE+G06 functional, accurately reproduces experimental structural data. Vibrational analysis, including zone‐centered phonons and infrared (IR) spectra, reveals a strong IR peak at 1194.50 cm −1 , matching well with the experimental 1199 cm −1 peak, attributed to CH rocking and NO asymmetric stretching.