What is it about?
The low-lying excited states of fulvene are examined by configuration interaction (CI) calculations using the SINDOl method. The structural optimization reveals major reorganization in the ring geometry in the excited states. The lowest excited singlet (1B2) and triplet (3B2) states are found to be moderately aromatic with a substantial contribution from the dipolar aromatic structure.
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Why is it important?
Despite the numerous investigations to explore aromaticity in the ground state of fulvene, quantification of aromaticity in the excited states of fulvene has not received the due attention. This study shows that the singlet and triplet excited states of fulvene exhibit moderate aromatic character.
Perspectives
IT is of considerable interest to note that shining light on the nonaromatic fulvene, the excited states formed exhibit aromaticity, Earlier studies showed that the excited states of antiaromatic cyclobutadiene are also aromatic. This observation is in contrast to the prediction of lowering of aromaticity in the excited states of aromatic benzene.
E.J. Padma Malar
University of Madras
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This page is a summary of: Investigation of aromaticity in the excited states of fulvene, Journal of Molecular Structure THEOCHEM, June 1995, Elsevier,
DOI: 10.1016/0166-1280(94)04090-f.
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