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Can Baird’s and Clar’s Rules Combined Explain Triplet State Energies of Polycyclic Conjugated Hydrocarbons with Fused 4nπ- and (4n + 2)π-Rings?
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Molecular Biomimetics. uppsala university. (Henrik Ottosson)ORCID iD: 0000-0003-2128-6733
Univ Girona, IQCC, C Maria Aurelia Capmany 6, Girona 17003, Catalonia, Spain.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Molecular Biomimetics. uppsala university. (Henrik Ottosson)
Univ Girona, IQCC, C Maria Aurelia Capmany 6, Girona 17003, Catalonia, Spain.
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2017 (English)In: Journal of Organic Chemistry, ISSN 0022-3263, E-ISSN 1520-6904, Vol. 82, no 12, p. 6327-6340Article in journal (Refereed) Published
Place, publisher, year, edition, pages
2017. Vol. 82, no 12, p. 6327-6340
National Category
Organic Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-332150OAI: oai:DiVA.org:uu-332150DiVA, id: diva2:1152388
Available from: 2017-10-24 Created: 2017-10-24 Last updated: 2018-04-23
In thesis
1. Influence of Aromaticity on Excited State Structure, Reactivity and Properties
Open this publication in new window or tab >>Influence of Aromaticity on Excited State Structure, Reactivity and Properties
2018 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

This thesis describes work that could help development of new photochemical reactions and light-absorbing materials. Focus is on the chemical concept "aromaticity" which is a proven conceptual tool in developing thermal chemical reactions. It is here shown that aromaticity is also valuable for photochemistry. The influence of aromaticity is discussed in terms of structure, reactivity and properties. With regard to structure, it is found that photoexcited molecules change their structure to attain aromatic stabilization (planarize, allow through-space conjugation) or avoid antiaromatic destabilization (pucker). As for reactivity, it is found that stabilization/destabilization of reactants decrease/increase photoreactivity, in accordance with the Bell-Evans-Polanyi relationship. Two photoreactions based on excited state antiaromatic destabilization of the substrates are reported. Finally, with respect to properties, it is shown that excited state energies can be tuned by considering aromatic effects of both the electronic ground state and the electronically excited states. The fundamental research presented in this thesis forms a foundation for the development of new photochemical reactions and design of compounds for new organic electronic materials.

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis, 2018. p. 55
Series
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 1679
Keywords
photochemistry, aromaticity, computational chemistry
National Category
Organic Chemistry Theoretical Chemistry
Research subject
Chemistry with specialization in Organic Chemistry
Identifiers
urn:nbn:se:uu:diva-349229 (URN)978-91-513-0354-3 (ISBN)
Public defence
2018-06-14, room 80101, Ångströmlaboratoriet, Lägerhyddsvägen 1, Uppsala, 13:15 (English)
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Supervisors
Available from: 2018-05-22 Created: 2018-04-23 Last updated: 2018-09-27

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