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Excited state properties of a series of molecular photocatalysts investigated by time dependent density functional theory.
Abstract
Time dependent density functional theory calculations are applied on a series of molecular photocatalysts of the type [(tbbpy)2M1(tpphz)M2X2]2+ (M1 = Ru, Os; M2 = Pd, Pt; X = Cl, I) in order to provide information concerning the photochemistry occurring upon excitation of the compounds in the visible region. To this aim, the energies, oscillator strengths and orbital characters of the singlet and triplet excited states are investigated. The structural modifications of the complexes have a strong impact on the excited states properties. In particular, it is found that the main differences concern the energies of the charge-separated and metal-centered states. The analysis of these differences provides general trends for the efficiency of population transfers between the states, particularly regarding the charge separation and electron recombination processes.
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Authors (4)
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Kupfer Stephan Profesor
- Institute of Physical Chemistry and Abbe Center of Photonics, Friedrich Schiller University Jena
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Sven Rau Profesor
- Institute of Inorganic Chemistry I, University of Ulm
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Full text
- Publication version
- Accepted or Published Version
- DOI:
- Digital Object Identifier (open in new tab) 10.1039/C9CP00335E
- License
- Copyright (2019 Royal Society of Chemistry)
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Details
- Category:
- Articles
- Type:
- artykuł w czasopiśmie wyróżnionym w JCR
- Published in:
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PHYSICAL CHEMISTRY CHEMICAL PHYSICS
no. 21,
pages 9052 - 9060,
ISSN: 1463-9076 - Language:
- English
- Publication year:
- 2019
- Bibliographic description:
- Martynow M., Stephan K., Rau S., Guthmuller J.: Excited state properties of a series of molecular photocatalysts investigated by time dependent density functional theory.// PHYSICAL CHEMISTRY CHEMICAL PHYSICS. -Vol. 21, iss. 18 (2019), s.9052-9060
- DOI:
- Digital Object Identifier (open in new tab) 10.1039/c9cp00335e
- Verified by:
- Gdańsk University of Technology
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