INTERMOLECULAR INTERACTIONS IN THE N-C-C-C-H DIMER

Ab initio calculations on N = C-C = C-H and its anti-parallel dimer ar e reported, with a view to studying the intermolecular interactions pr esent. Following initial optimisation of the monomer at the MP2/6-311 + G(d,p) level, the PES of the dimer corresponding to variations in ch ain separation and overlap was explored. Two minima on this surface we re found, varying in their degree of overlap, but both having C-2h sym metry. Topological charge density analysis shows these two arrangement s to have qualitatively different structures. Atoms in Molecules decom position shows the origin of the dimer stabilisation to lie in an incr ease in nitrogen's population and self-stabilisation. (C) 1998 Elsevie r Science B.V.