Theoretical study of the thermodynamic and burning properties of oxygen-rich hydrazine derivatives—green and powerful oxidants for energetic materials

A series of no-chlorine and oxygen-rich hydrazine derivatives (hydrazine modified with –NO2 and NO3− groups) was designed and optimized to obtain molecular geometries and electronic structures at density functional theory–B3PW91/6−311++G(3df,3pd) level. Some important properties such as bond dissociation enthalpy, density, natural bond orbitals, thermodynamic parameters, molecular orbital energy and burning rate were then calculated. The simulation results revealed that these compounds exhibit excellent performance, with significant superiority over traditional oxidants found in propellants.