Ab initio study on the intermolecular interactions between 1,1-diamino-2,2-dinitroethylene and acetylene: Pull effect on complex formation

► Complex formation between FOX-7, DANE and DAE with acetylene. ► Structures, energies, frequencies and electron density analyzes of complexes. ► Structure, involving N-H⋯π interaction for FOX-7-acetylene complex. ► Transformation to structure involving C-H⋯N interaction.