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- W2034357348 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." @default.
- W2034357348 created "2016-06-24" @default.
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- W2034357348 date "2008-02-09" @default.
- W2034357348 modified "2023-10-10" @default.
- W2034357348 title "Stabilization of an All-Metal Antiaromatic Molecule (Al<sub>4</sub>Li<sub>4</sub>) Using BH and C as Caps" @default.
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- W2034357348 doi "https://doi.org/10.1021/ic701040g" @default.
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