Density functional theory

  1. Photocatalysis enables synthesis of trifluoromethyl amidines and imidates
    Photocatalytic metal-free synthesis of α-trifluoromethyl amidines and imidates using isocyanides and trifluoroacetylsilanes, with mechanistic insights from DFT studies.
  2. Cyclometalated platinum products depend on the halogen in the ligand
    Study of cyclometalated platinum compounds formed via competing C-H and C-X bond activation pathways, with mechanistic insights from computational and spectroscopic analysis.
  3. Tetraethynyl DOTs show π-stacking and n-type semiconductor behavior
    Tetraethynyl dioxotriangulene derivatives synthesized via C–O activation demonstrate n-type semiconductor properties through π-stacking and radical anion stabilization in field-effect transistors.