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Influence of excited state aromaticity in the lowest excited singlet states of fulvene derivatives
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Biochemistry and Organic Chemistry.
2011 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 13, no 28, 12912-12919 p.Article in journal (Refereed) Published
Abstract [en]

The absorption spectra and excited state dipole moments of four differently substituted fulvenes have been investigated both experimentally and computationally. The results reveal that the excited state dipole moment of fulvenes reverses in the first excited singlet state when compared to the ground state. The oppositely polarized electron density distributions, which dominate the ground state and the first excited singlet state of fulvenes, respectively, reflect the reversed π-electron counting rules for aromaticity in the two states (4n + 2 vs. 4n, respectively). The results show that substituents indeed influence the polarity of fulvenes in the two states, however, cooperative interactions between the substituents and the fulvene moiety are most pronounced in the ground state.

Place, publisher, year, edition, pages
2011. Vol. 13, no 28, 12912-12919 p.
Keyword [en]
Chemistry, Materials Science
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-156806DOI: 10.1039/c0cp02821eISI: 000293460400029PubMedID: 21695293OAI: oai:DiVA.org:uu-156806DiVA: diva2:433360
Available from: 2011-08-09 Created: 2011-08-09 Last updated: 2017-12-08Bibliographically approved

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Ottosson, Henrik

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