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- aggregation classification "A1".
- aggregation creator B138076.
- aggregation creator B138077.
- aggregation creator B138078.
- aggregation creator person.
- aggregation creator person.
- aggregation date "2011".
- aggregation format "application/pdf".
- aggregation hasFormat 1972648.bibtex.
- aggregation hasFormat 1972648.csv.
- aggregation hasFormat 1972648.dc.
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- aggregation hasFormat 1972648.doc.
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- aggregation isPartOf urn:issn:1463-9076.
- aggregation language "eng".
- aggregation rights "I have transferred the copyright for this publication to the publisher".
- aggregation subject "Chemistry".
- aggregation title "Electron delocalization and aromaticity in low-lying excited states of archetypal organic compounds".
- aggregation 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 4n pi-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.".
- aggregation authorList BK352450.
- aggregation endPage "20703".
- aggregation issue "46".
- aggregation startPage "20690".
- aggregation volume "13".
- aggregation aggregates 4133786.
- aggregation aggregates 4133787.
- aggregation isDescribedBy 1972648.
- aggregation similarTo c1cp22239b.
- aggregation similarTo LU-1972648.