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Benzophenone Ultrafast Triplet Population: Revisiting the Kinetic Model by Surface-Hopping Dynamics
Univ Lorraine Nancy, SRSMC, Theorie Modelisat Simulat, Blvd Aiguillettes, F-54000 Nancy, France.;Univ Vienna, Inst Theoret Chem, Wahringer Str 17, A-1090 Vienna, Austria..
CNRS, SRSMC, Theorie Modelisat Simulat, Blvd Aiguillettes, Nancy, France..
Univ Valencia, Inst Ciencia Mol, POB 22085, ES-46071 Valencia, Spain..
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry. Uppsala Univ, UC3, S-75105 Uppsala, Sweden..
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2016 (English)In: Journal of Physical Chemistry Letters, ISSN 1948-7185, E-ISSN 1948-7185, Vol. 7, no 4, 622-626 p.Article in journal (Refereed) Published
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Abstract [en]

The photochemistry of benzophenone, a paradigmatic organic molecule for photosensitization, was investigated by means of surface-hopping ab initio molecular dynamics. Different mechanisms were found to be relevant within the first 600 fs after excitation; the long debated direct (S-1 -> T-1) and indirect (S-1 -> T-2 -> T-1) mechanisms for population of the low-lying triplet state are both possible, with the latter being prevalent. Moreover, we established the existence of a kinetic equilibrium between the two triplet states, never observed before. This fact implies that a significant fraction of the overall population resides in T-2, eventually allowing one to revisit the usual spectroscopic assignment proposed by transient absorption spectroscopy. This finding is of particular interest for photocatalysis as well as for DNA damages studies because both T-1 and T-2 channels are, in principle, available for benzophenone-mediated photoinduced energy transfer toward DNA.

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2016. Vol. 7, no 4, 622-626 p.
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Physical Chemistry
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URN: urn:nbn:se:uu:diva-281796DOI: 10.1021/acs.jpclett.5b02792ISI: 000370765700005PubMedID: 26821061OAI: oai:DiVA.org:uu-281796DiVA: diva2:915585
Available from: 2016-03-30 Created: 2016-03-30 Last updated: 2017-11-30Bibliographically approved

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Lindh, Roland

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