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SUMMARY: Bright Insights: Decoding Nickel(II) Luminescence with Theory and
  Experiment - Dr. Oskar Weser\, Massachusetts Institute of Technology
DTSTART:20250512T130000Z
DTEND:20250512T133000Z
UID:TALK231988@talks.cam.ac.uk
CONTACT:Alexander R Epstein
DESCRIPTION:In this talk I will discuss our work on the unexpected and rar
 e luminescence of a square-planar\, phenazine-based 3d\n  [Ni(L-CH3)] comp
 lex and how to explain its quenching in the differently substituted [Ni(L-
 CF3)].\nOur interdisciplinary approach combines high-level multiconfigurat
 ional wave function methods\n  with transient absorption spectroscopy\, to
  provide detailed insights\n  into the excited-state dynamics of the two s
 ystems.\nWe uncover a delicate energetic balance between competing relaxat
 ion pathways\n  that renders non-radiative\, deactivating electronic state
 s inaccessible\n  for the -CH3 complex\, yet accessible to its -CF3 analog
 .\nWe have identified a class of excited states that are crucial to the\n 
  differing photoactivity of the two species and that\n  (a) are not widely
  recognized within the photochemistry community\, and\n  (b) are not descr
 ibed by conventional TD-DFT approaches\, due to their\n      inherently mu
 lticonfigurational character.\nThese states arise from the coupling of a m
 etal-centered triplet and a ligand-centered triplet into an overall single
 t.\nThe close agreement between computed activation barriers and experimen
 tal\n  kinetic data highlights the robustness of our theoretical model.
LOCATION:https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT0
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