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

Inorganic Chemistry, Journal Year: 2008, Volume and Issue: 47(6), P. 2098 - 2102

Published: Feb. 9, 2008

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 it also be stabilized capping main group element like C and its isoelectronic species BH. Our calculations of binding energy, nuclear independent chemical shift, energy decomposition analysis, molecular orbital analysis support capping-induced stability, reduction bond length alternation, increase aromaticity these BH/C-capped Al4Li4 systems. The interaction between px py orbitals BH/C HOMO LUMO is responsible for stabilization. suggest introduce fluxionality at room temperature.

Language: Английский

Aromatic stabilization energies in excited states at the multiconfigurational level: assessment in archetypal organic rings

RSC Advances, Journal Year: 2024, Volume and Issue: 14(46), P. 33741 - 33746

Published: Jan. 1, 2024

In this study, the excited state (anti)aromaticity of archetypal rings, namely, benzene, cyclobutadiene, and cyclooctatetraene, was investigated using energetic criterion by calculating aromatic stabilization energies.

Language: Английский