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Persson, Petter
Publications (10 of 13) Show all publications
Abrahamsson, M., Jäger, M., Kumar, R. J., Österman, T., Persson, P., Becker, H.-C., . . . Hammarström, L. (2008). Bistridentate Ruthenium(II)polypyridyl-Type Complexes with Microsecond 3MLCT State Lifetimes: Sensitizers for Rod-Like Molecular Arrays. Journal of the American Chemical Society, 130(46), 15533-15542
Open this publication in new window or tab >>Bistridentate Ruthenium(II)polypyridyl-Type Complexes with Microsecond 3MLCT State Lifetimes: Sensitizers for Rod-Like Molecular Arrays
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2008 (English)In: Journal of the American Chemical Society, ISSN 0002-7863, E-ISSN 1520-5126, Vol. 130, no 46, p. 15533-15542Article in journal (Refereed) Published
Abstract [en]

A series of bistridentate ruthenium(II) polypyridyl-type complexes based on the novel 2,6-di(quinolin-8-yl)pyridine (dqp) ligand have been synthesized and their photophysical properties have been studied. The complexes are amenable to substitution in the 4-position of the central pyridine with conserved quasi-C2v symmetry, which allows for extension to isomer-free, rod-like molecular arrays for vectorial control of electron and energy transfer. DFT calculations performed on the parent [Ru(dqp) 2](2+) complex (1) predicted a more octahedral structure than in the typical bistridentate complex [Ru(tpy)2](2+) (tpy is 2,2':6',2"-terpyridine) thanks to the larger ligand bite angle, which was confirmed by X-ray crystallography. A strong visible absorption band, with a maximum at 491 nm was assigned to a metal-to-ligand charge transfer (MLCT) transition, based on time-dependent DFT calculations. 1 shows room temperature emission (Phi = 0.02) from its lowest excited ((3)MLCT) state that has a very long lifetime (tau = 3 micros). The long lifetime is due to a stronger ligand field, because of the more octahedral structure, which makes the often dominant activated decay via short-lived metal-centered states insignificant also at elevated temperatures. A series of complexes based on dqp with electron donating and/or accepting substituents in the 4-position of the pyridine was prepared and the properties were compared to those of 1. An unprecedented (3)MLCT state lifetime of 5.5 micros was demonstrated for the homoleptic complex based on dqpCO2Et. The favorable photosensitizer properties of 1, such as a high extinction coefficient, high excited-state energy and long lifetime, and tunable redox potentials, are maintained upon substitution. In addition, the parent complex 1 is shown to be remarkably photostable and displays a high reactivity in light-induced electron and energy transfer reactions with typical energy and electron acceptors and donors: methylviologen, tetrathiofulvalene, and 9,10-diphenylanthracene. This new class of complexes constitutes a promising starting point for the construction of linear, rod-like molecular arrays for photosensitized reactions and applications in artificial photosynthesis and molecular electronics.

Place, publisher, year, edition, pages
ACS, 2008
National Category
Chemical Sciences
Identifiers
urn:nbn:se:uu:diva-95088 (URN)10.1021/ja804890k (DOI)000263311300058 ()19006410 (PubMedID)
Available from: 2006-11-09 Created: 2006-11-09 Last updated: 2017-12-14Bibliographically approved
Wolpher, H., Sinha, S., Pan, J., Johansson, A., Lundqvist, M. J., Persson, P., . . . Polivka, T. (2007). Synthesis and Electron Transfer Studies of Ruthenium−Terpyridine-Based Dyads Attached to Nanostructured TiO2. Inorganic Chemistry, 46(3), 638-651
Open this publication in new window or tab >>Synthesis and Electron Transfer Studies of Ruthenium−Terpyridine-Based Dyads Attached to Nanostructured TiO2
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2007 (English)In: Inorganic Chemistry, ISSN 0020-1669, E-ISSN 1520-510X, Vol. 46, no 3, p. 638-651Article in journal (Refereed) Published
Abstract [en]

A series of bis(terpyridine)Ru" complexes have been prepared, where one of the terpyridines is functionalized in the 4'-position by a phosphonic or carboxylic acid group for attachment to TiO2. The other is functionalized, also in the 4'-position, by a potential electron donor. In complexes 1a, 3a, and 4a,b, this donor is tyrosine or hydrogen-bonded tyrosine, while in 2a it is carotenoic amide. The synthesis and photophysical properties of the complexes are discussed. On irradiation with visible light, the formation of a long-lived charge-separated state was anticipated, via primary electron ejection into the TiO2, followed by secondary electron transfer from the donor to the photogenerated RuIII. However, such a charge-separated state could be observed with certainty only with complex 2a. To explain the result, quantum chemical calculations were performed on the different types of complexes.

National Category
Chemical Sciences
Identifiers
urn:nbn:se:uu:diva-24299 (URN)10.1021/ic060858a (DOI)000243789400009 ()17257006 (PubMedID)
Available from: 2007-04-04 Created: 2007-04-04 Last updated: 2017-12-07Bibliographically approved
Abrahamsson, M., Jäger, M., Österman, T., Eriksson, L., Persson, P., Becker, H.-C., . . . Hammarström, L. (2006). A 3.0 mu s room temperature excited state lifetime of a bistridentate Ru-II-polypyridine complex for rod-like molecular arrays. Journal of the American Chemical Society, 128(39), 12616-12617
Open this publication in new window or tab >>A 3.0 mu s room temperature excited state lifetime of a bistridentate Ru-II-polypyridine complex for rod-like molecular arrays
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2006 (English)In: Journal of the American Chemical Society, ISSN 0002-7863, E-ISSN 1520-5126, Vol. 128, no 39, p. 12616-12617Article in journal (Refereed) Published
Abstract [en]

A bistridentate RuII-polypyridine complex [Ru(bqp)2]2+ (bqp = 2,6-bis(8'-quinolinyl)pyridine) has been prepared, which has a coordination geometry much closer to a perfect octahedron than the typical Ru(terpyridine)2-type complex. Thus, the complex displays a 3.0 mus lifetime of the lowest excited metal-to-ligand charge transfer (3MLCT) state at room temperature. This is, to the best of our knowledge, the longest MLCT state lifetime reported for a RuII-polypyridyl complex at room temperature. The structure allows for the future construction of rod-like, isomer-free molecular arrays by substitution of donor and acceptor moieties on the central pyridine units. This makes it a promising photosensitizer for applications in molecular devices for artificial photosynthesis and molecular electronics.

National Category
Chemical Sciences
Identifiers
urn:nbn:se:uu:diva-95087 (URN)10.1021/ja064262y (DOI)000240795000014 ()17002333 (PubMedID)
Available from: 2006-11-09 Created: 2006-11-09 Last updated: 2017-12-14Bibliographically approved
Persson, P., Lundqvist, M. J., Ernstorfer, R., Goddard III, W. A. & Willig, F. (2006). Quantum chemical calculation of the influence of anchor-cum-spacer groups on femtosecond electron transfer times in dye-sensitized semiconductor nanocrystals. Journal of Chemical Theory and Computation, 2, 441-451
Open this publication in new window or tab >>Quantum chemical calculation of the influence of anchor-cum-spacer groups on femtosecond electron transfer times in dye-sensitized semiconductor nanocrystals
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2006 (English)In: Journal of Chemical Theory and Computation, Vol. 2, p. 441-451Article in journal (Refereed) Published
Identifiers
urn:nbn:se:uu:diva-25725 (URN)
Available from: 2007-02-13 Created: 2007-02-13 Last updated: 2011-01-11
Shiotani, M., Persson, P., Lunell, S., Lund, A. & Williams, F. (2006). Structures of Tetrafluorocyclopropene, Hexafluorocyclobutene, Octafluorocyclopentene and Related Perfluoroalkene Radical Anions Revealed by ESR Spectroscopic and Computational Studies. Journal of Physical Chemistry A, 110, 6307
Open this publication in new window or tab >>Structures of Tetrafluorocyclopropene, Hexafluorocyclobutene, Octafluorocyclopentene and Related Perfluoroalkene Radical Anions Revealed by ESR Spectroscopic and Computational Studies
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2006 (English)In: Journal of Physical Chemistry A, Vol. 110, p. 6307-Article in journal (Refereed) Published
Identifiers
urn:nbn:se:uu:diva-24802 (URN)
Available from: 2007-02-07 Created: 2007-02-07 Last updated: 2011-01-11
Nilsing, M., Persson, P. & Ojamaee, L. (2005). Anchor group influence on molecule-metal oxide interfaces: Periodic hybrid DFT study of pyridine bound to TiO2 via carboxylic and phosphonic acid. Chemical Physics Letters, 415(4-6), 375-380
Open this publication in new window or tab >>Anchor group influence on molecule-metal oxide interfaces: Periodic hybrid DFT study of pyridine bound to TiO2 via carboxylic and phosphonic acid
2005 (English)In: Chemical Physics Letters, Vol. 415, no 4-6, p. 375-380Article in journal (Refereed) Published
Identifiers
urn:nbn:se:uu:diva-74887 (URN)
Available from: 2007-02-13 Created: 2007-02-13 Last updated: 2011-01-11
Persson, P. & Lundqvist, M. (2005). Calculated Structural and Electronic Interactions of the Ruthenium Dye N3 with a Titanium Dioxide Nanocrystal. Journal of Physical Chemistry B, 109(24), 11918-11924
Open this publication in new window or tab >>Calculated Structural and Electronic Interactions of the Ruthenium Dye N3 with a Titanium Dioxide Nanocrystal
2005 (English)In: Journal of Physical Chemistry B, Vol. 109, no 24, p. 11918-11924Article in journal (Refereed) Published
Identifiers
urn:nbn:se:uu:diva-73839 (URN)
Available from: 2007-02-13 Created: 2007-02-13 Last updated: 2011-01-11
Liu, Y.-J., Lund, A., Persson, P. & Lunell, S. (2005). Density functional theory study of NO adsorbed in A-zeolite. Journal of Physical Chemistry B, 109(16), 7948-7951
Open this publication in new window or tab >>Density functional theory study of NO adsorbed in A-zeolite
2005 (English)In: Journal of Physical Chemistry B, Vol. 109, no 16, p. 7948-7951Article in journal (Refereed) Published
Identifiers
urn:nbn:se:uu:diva-73818 (URN)
Available from: 2007-02-01 Created: 2007-02-01 Last updated: 2011-01-11
Nilsing, M., Lunell, S., Persson, P. & Ojamäe, L. (2005). Phosphonic acid adsorption at the TiO2 anatase (101) surface investigated by periodic hybrid HF-DFT computations. Surface Science, 582(1-3), 49-60
Open this publication in new window or tab >>Phosphonic acid adsorption at the TiO2 anatase (101) surface investigated by periodic hybrid HF-DFT computations
2005 (English)In: Surface Science, Vol. 582, no 1-3, p. 49-60Article in journal (Refereed) Published
Identifiers
urn:nbn:se:uu:diva-73817 (URN)
Available from: 2007-02-01 Created: 2007-02-01 Last updated: 2011-01-11
Liu, Y.-J., Persson, P. & Lunell, S. (2004). Multireference Calculations of the Phosphorescence and Photodissociation of Chlorobenzene. Journal of Chemical Physics, 121(11000)
Open this publication in new window or tab >>Multireference Calculations of the Phosphorescence and Photodissociation of Chlorobenzene
2004 (English)In: Journal of Chemical Physics, Vol. 121, no 11000Article in journal (Refereed) Published
Abstract [en]

Multireference complete active space self-consistent-field (CASSCF) and multireference CASSF second-order perturbation theory (MSCASPT2) calculations were performed on the ground state and a number of low-lying excited singlet and triplet states of chlorobenzene. The dual phosphorescence observed experimentally is clearly explained by the MSCASPT2 potential-energy curves. Experimental findings regarding the dissociation channels of chlorobenzene at 193, 248, and 266 nm are clarified from extensive theoretical information including all low-energy potential-energy curves.

Keyword
Quantum Chemistry, Phosphorescence, Photodissociation
National Category
Theoretical Chemistry
Identifiers
urn:nbn:se:uu:diva-72648 (URN)doi:10.1063/1.1810135 (DOI)
Available from: 2007-02-01 Created: 2007-02-01 Last updated: 2011-01-12
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