title: Stabilization of an all-metal antiaromatic molecule (Al4Li4) using BH and C as caps.
abstract: It has been reported by Pati et al. ( J. Am. Chem. Soc. 2005, 127, 3496) that coordination with a transition metal can stabilize the "antiaromatic", all-metal compound Al4Li4. Here, we report that it can also be stabilized by capping with a main group element like C and its isoelectronic species BH. Our calculations of binding energy, nuclear independent chemical shift, energy decomposition analysis, and molecular orbital analysis support the capping-induced stability, reduction of bond length alternation, and increase of aromaticity of these BH/C-capped Al4Li4 systems. The interaction between px and py orbitals of BH/C and the HOMO and LUMO of Al4Li4 is responsible for the stabilization. Our calculations suggest that capping can introduce fluxionality at room temperature.
authors.affiliation: Department of Inorganic and Physical Chemistry, Indian Institute of Science, Bangalore 560012, India. psatpati@ipc.iisc.ernet.in
authors.forename: Priyadarshi
authors.initials: P
authors.lastname: Satpati
authors.forename: K L
authors.initials: KL
authors.lastname: Sebastian