uu.seUppsala University Publications
EnglishSvenskaNorsk
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
A Computational Study on the Lowest Triplet State of Ruthenium Polypyridyl Complexes used in Artificial Photosynthesis
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.
Show others and affiliations
2008 (English)In: Journal of Physical Chemistry A, ISSN 1089-5639, E-ISSN 1520-5215, Vol. 112, no 19, p. 4470-4476Article in journal (Refereed) Published
Abstract [en]

The potential energy surfaces of the first excited triplet state of some ruthenium polypyridyl complexes were investigated by means of density functional theory. Focus was placed on the interaction between the geometrical changes accompanying the photoactivity of these complexes when used as antenna complexes in artificial photosynthesis and dye-sensitized solar cells and the accompanying changes in electronic structure. The loss process (3)MLCT --> (3)MC can be understood by means of ligand-field splitting, traced down to the coordination of the central ruthenium atom.
Place, publisher, year, edition, pages
2008. Vol. 112, no 19, p. 4470-4476
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-96766DOI: 10.1021/jp8000702ISI: 000255649300011PubMedID: 18426189OAI: oai:DiVA.org:uu-96766DiVA, id: diva2:171447
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. p. 61
Series
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 394
Keywords
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

Open Access in DiVA

No full text in DiVA

Other links

Publisher's full textPubMed
By organisation
Quantum Chemistry
In the same journal
Journal of Physical Chemistry A
Chemical Sciences

Search outside of DiVA

GoogleGoogle Scholar

doi
pubmed
urn-nbn

Altmetric score

doi
pubmed
urn-nbn
Total: 989 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
v. 2.35.8
|
Uppsala University Library
|
Ask the Library
|
DiVA Log in
|
Search and link in DiVA