Investigation of topology of intermolecular interactions in the benzene–acetylene co-crystal by different theoretical methods

Crystal structure of benzene–acetylene co-crystal was analysed based on calculated energies of intermolecular interactions between basic molecules located in asymmetric part of unit cell and their neighbours belonging to their first coordination sphere. It is demonstrated that the basic structural motif of the crystal is represented by infinite chains formed by the hydrogen-bonded benzene and acetylene molecules. Energy of interaction of the...