Regularities in the Dependence of the Enthalpies of Formation of Certain Conjugated Polynitrogen Heterocyclic Compounds on Their Structure

In recent decades, the chemistry of rocket propellants has been actively developing in the direction of searching for new high enthalpy polynitrogen compounds, since their use can provide higher energy characteristics of propellants, explosive compositions, and explosives than the use of traditional low enthalpy oxidizers with high oxygen content, for example, ammonium perchlorate. The level of energy characteristics that can be provided when using these energy-intensive compounds should be supposed before starting the search for methods to synthesize these compounds. Since the enthalpy of formation is one of the main parameters that determine the energy potential of a component, many methods have been developed for the theoretical estimation of the enthalpy of formation. The paper presents a study of the regularities of the dependence of the enthalpy of formation of nine conjugated N-heterocycle compounds on their structure and exhibits the principles of creating solid composite propellants with maximum ballistic efficiency based on each of the compounds studied. Calculations of the enthalpies of formation in the gas phase of the substances under study were performed using the Gaussian 09 program.