Intermolecular interactions in the N≡C–C≡C–H dimer

Ab initio calculations on N≡C–C≡C–H and its anti-parallel dimer are reported, with a view to studying the intermolecular interactions present. Following initial optimisation of the monomer at the MP2/6-311+G(d,p) level, the PES of the dimer corresponding to variations in chain separation and overlap was explored. Two minima on this surface were found, varying in their degree of overlap, but both having C2h symmetry. Topological charge density analysis shows these two arrangements to have qualitatively different structures. Atoms in Molecules decomposition shows the origin of the dimer stabilisation to lie in an increase in nitrogenʹs population and self-stabilisation.