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A singlet mechanism for photodissociation of bromofluorobenzenes
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.
2007 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 436, no 1-3, 57-62 p.Article in journal (Refereed) Published
Abstract [en]

The C-Br photo-fragmentation of bromo-3,5-difluorobenzene (Br-3,5-diFBz) has been investigated using ab initio methods. A reaction coordinate combining a carbon-bromine bond stretch and a bromine out-of-plane bending on the S1 surface has been found with an activation energy of 2.96 kcal/mol, compatible with the observed picosecond time scale.

Place, publisher, year, edition, pages
2007. Vol. 436, no 1-3, 57-62 p.
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-96759DOI: 10.1016/j.cplett.2007.01.035ISI: 000244946400011OAI: oai:DiVA.org:uu-96759DiVA: diva2:171440
Available from: 2008-02-26 Created: 2008-02-26 Last updated: 2017-12-14Bibliographically approved
In thesis
1. Theoretical Photochemistry: Halogenated Arenes, Phytochromobilin, Ru(II)polypyridyl complexes and 6-4 photoadducts
Open this publication in new window or tab >>Theoretical Photochemistry: Halogenated Arenes, Phytochromobilin, Ru(II)polypyridyl complexes and 6-4 photoadducts
2008 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

This thesis presents Quantum Chemical calculations on the Photochemistry of Halogenated benzenes, Phytochromobilin, Ruthenium Polypyridyl complexes and 6-4 photoadducts in DNA. The work is focused on improving the understanding of a number of experimentally observed photochemical processes in these systems. New results regarding the mechanism of photodissociation of halogenated arenes, photointerconversion of phytochromobilin are presented, as well as of the photoprocesses of Ruthenium Polypyridyl complexes and new mechanistic insights in the repair of 6-4 photoadducts in DNA.

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis, 2008. 61 p.
Series
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 394
Keyword
Quantum chemistry, Quantum Chemistry, Halogenated Arenes, Phytochromobilin, Phytochrome, Ruthenium, 6-4 photoadducts, Photochemistry, Kvantkemi
National Category
Theoretical Chemistry
Identifiers
urn:nbn:se:uu:diva-8469 (URN)978-91-554-7096-8 (ISBN)
Public defence
2008-03-19, Häggsalen, Ångströmlaboratoriet, Lägerhyddsvägen 1, Uppsala, 10:15 (English)
Opponent
Supervisors
Available from: 2008-02-26 Created: 2008-02-26 Last updated: 2011-03-14Bibliographically approved

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