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Issue 46, 2011
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Electron delocalization and aromaticity in low-lying excited states of archetypal organic compounds

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Abstract

Aromaticity is a property usually linked to the ground state of stable molecules. Although it is well-known that certain excited states are unquestionably aromatic, the aromaticity of excited states remains rather unexplored. To move one step forward in the comprehension of aromaticity in excited states, in this work we analyze the electron delocalization and aromaticity of a series of low-lying excited states of cyclobutadiene, benzene, and cyclooctatetraene with different multiplicities at the CASSCF level by means of electron delocalization measures. While our results are in agreement with Baird's rule for the aromaticity of the lowest-lying triplet excited state in annulenes having 4nπ-electrons, they do not support Soncini and Fowler's generalization of Baird's rule pointing out that the lowest-lying quintet state of benzene and septet state of cyclooctatetraene are not aromatic.

Graphical abstract: Electron delocalization and aromaticity in low-lying excited states of archetypal organic compounds

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Article information


Submitted
08 Jul 2011
Accepted
10 Oct 2011
First published
03 Nov 2011

Phys. Chem. Chem. Phys., 2011,13, 20690-20703
Article type
Paper

Electron delocalization and aromaticity in low-lying excited states of archetypal organic compounds

F. Feixas, J. Vandenbussche, P. Bultinck, E. Matito and M. Solà, Phys. Chem. Chem. Phys., 2011, 13, 20690
DOI: 10.1039/C1CP22239B

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