6533b7d8fe1ef96bd12697ea
RESEARCH PRODUCT
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subject
education.field_of_studyChemistryPopulationSurface hopping02 engineering and technology010402 general chemistry021001 nanoscience & nanotechnologyPhotochemistry01 natural sciences0104 chemical scienceschemistry.chemical_compoundChemical physicsUltrafast laser spectroscopyBenzophenoneMoleculeGeneral Materials SciencePhysical and Theoretical ChemistryTriplet state0210 nano-technologySpectroscopyeducationExcitationdescription
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 (S1 → T1) and indirect (S1 → T2 → T1) 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 T2, 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 T1 and T2 channels are, in principle, available for benzophenone-mediated photoinduced energy transfer toward DNA.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2016-01-29 | The Journal of Physical Chemistry Letters |