Aromaticity of planar Si6 rings in silicon-lithium clusters

Patrick Fowler (1) , Aristides Zdetsis (2) , Remco Havenith (3)

1 University of Sheffield [Sheffield]
2 Department of Physics
3 Institute for Molecules and Materials [Nijmegen]

Ipsocentric calculations of current density at the B3LYP/6-311++G(2d,2p) level show that the planar Si6 ring supports a diatropic π ring current of about half the strength of the equivalent π current in benzene, both in the presumed global optimum geometry of Si6Li6 and in geometries occupying higher-energy local minima, supporting the attribution of aromaticity to this silicon analogue of benzene.

Mots clés: Physical Sciences

Patrick Fowler, Aristides Zdetsis, Remco Havenith. Aromaticity of planar Si6 rings in silicon-lithium clusters. Molecular Physics, 2008, 106 (14), pp.1803-1811. ⟨10.1080/00268970802314386⟩. ⟨hal-00513221⟩