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Stabilization of an All-Metal Antiaromatic Molecule (Al4Li4) Using BH and C as Caps

Satpati, Priyadarshi and Sebastian, KL (2008) Stabilization of an All-Metal Antiaromatic Molecule (Al4Li4) Using BH and C as Caps. In: Inorganic Chemistry, 47 (6). pp. 2098-2102.

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Official URL: http://pubs.acs.org/doi/abs/10.1021/ic701040g

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.

Item Type: Journal Article
Additional Information: Copyright of this article belongs to American Chemical Society.
Department/Centre: Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited: 04 Jun 2010 06:02
Last Modified: 19 Sep 2010 05:58
URI: http://eprints.iisc.ernet.in/id/eprint/26714

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