title: Topological analysis of electron densities: is the presence of an atomic interaction line in an equilibrium geometry a sufficient condition for the existence of a chemical bond?
abstract: The structure, energetics, and electron density in the inclusion complex of He in adamantane, C10H16, have been studied by density functional theory calculations at the B3LYP6-311++G(2p,2d) level. Topological analysis of the electron density shows that the He atom is connected to the four tertiary tC atoms in the cage by atomic interaction lines with (3,-1) critical points. The calculated dissociation energy of the complex He@adamantane(g)=adamantane(g) + He(g) of DeltaE=-645 kJ mol(-1) nevertheless shows that the He-tC interactions are antibonding.
authors.affiliation: Department of Chemistry, University of Oslo, PB 1033 Blindern, 0315 Oslo, Norway. ahaaland@kjemi.uio.no
authors.forename: Arne
authors.initials: A
authors.lastname: Haaland
authors.forename: Dimitry J
authors.initials: DJ
authors.lastname: Shorokhov
authors.forename: Natalya V
authors.initials: NV
authors.lastname: Tverdova
mesh_terms: D000218:Adamantane / Q000737:chemistry*; D004583:Electrons; D006371:Helium / Q000737:chemistry*; D008956:Models, Chemical; D013816:Thermodynamics
chemical_list: D006371:Helium; D000218:Adamantane