Journal
CHEMISTRY-A EUROPEAN JOURNAL
Volume 26, Issue 50, Pages 11522-11528Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.202000507
Keywords
density functional calculations; nitrosyl ligands; photoswitches; relaxation dynamics; ruthenium
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Funding
- ITN-EJD-TCCM [642294]
- French ANR [ANR-18-CE29-0012]
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The design of photoswitchable transition metal complexes with tailored properties is one of the most important challenges in chemistry. Studies explaining the underlying mechanisms are, however, scarce. Herein, the early relaxation dynamics towards NO photoisomerization intrans-[RuCl(NO)(py)(4)](2+)is elucidated by means of non-adiabatic dynamics, which provided time-resolved information and branching ratios. Three deactivation mechanisms (I, II, III) in the ratio 3:2:4 were identified. Pathways I and III involve ultrafast intersystem crossing and internal conversion, whereas pathway II involves only internal conversion.
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