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?
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.
Haaland
Arne
A
Department of Chemistry, University of Oslo, PB 1033 Blindern, 0315 Oslo, Norway. ahaaland@kjemi.uio.no
Shorokhov
Dimitry J
DJ
Tverdova
Natalya V
NV
D000218:Adamantane / Q000737:chemistry*; D004583:Electrons; D006371:Helium / Q000737:chemistry*; D008956:Models, Chemical; D013816:Thermodynamics
D006371:Helium; D000218:Adamantane