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- W2099962686 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." @default.
- W2099962686 created "2016-06-24" @default.
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- W2099962686 creator A5069644493 @default.
- W2099962686 creator A5090639867 @default.
- W2099962686 date "2011-01-01" @default.
- W2099962686 modified "2023-10-02" @default.
- W2099962686 title "Electron delocalization and aromaticity in low-lying excited states of archetypal organic compounds" @default.
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- W2099962686 doi "https://doi.org/10.1039/c1cp22239b" @default.
- W2099962686 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/22051972" @default.
- W2099962686 hasPublicationYear "2011" @default.
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