Satpati, Priyadarshi ; Sebastian, K. L. (2008) Stabilization of an All-Metal Antiaromatic Molecule (Al4Li4) Using BH and C as Caps Inorganic Chemistry, 47 (6). pp. 2098-2102. ISSN 0020-1669
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Official URL: http://pubs.acs.org/doi/abs/10.1021/ic701040g
Related URL: http://dx.doi.org/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: | Article |
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Source: | Copyright of this article belongs to American Chemical Society. |
ID Code: | 52964 |
Deposited On: | 04 Aug 2011 12:14 |
Last Modified: | 04 Aug 2011 12:14 |
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