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Excited state properties of a series of molecular photocatalysts investigated by time dependent density functional theory.

Abstrakt

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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Wersja publikacji
Accepted albo Published Version
DOI:
Cyfrowy identyfikator dokumentu elektronicznego (otwiera się w nowej karcie) 10.1039/C9CP00335E
Licencja
Copyright (2019 Royal Society of Chemistry)

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Informacje szczegółowe

Kategoria:
Publikacja w czasopiśmie
Typ:
artykuł w czasopiśmie wyróżnionym w JCR
Opublikowano w:
PHYSICAL CHEMISTRY CHEMICAL PHYSICS nr 21, strony 9052 - 9060,
ISSN: 1463-9076
Język:
angielski
Rok wydania:
2019
Opis bibliograficzny:
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:
Cyfrowy identyfikator dokumentu elektronicznego (otwiera się w nowej karcie) 10.1039/c9cp00335e
Weryfikacja:
Politechnika Gdańska

wyświetlono 130 razy

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