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Exploring sulfur donor atom coordination chemistry with La(II), Nd(II), and Tm(II) using a terphenylthiolate ligand.

Kito Gilbert-BassCary R StennettRobin GrotjahnJoseph W ZillerFilipp FurcheWilliam J Evans
Published in: Chemical communications (Cambridge, England) (2024)
To expand the range of donor atoms known to stabilize 4f n 5d 1 Ln(II) rare-earth metal (Ln) ions beyond the C, N, and O first row main group donor atoms, the Ln(III) sulfur donor terphenylthiolate iodide complexes, Ln III (SAr iPr6 ) 2 I (Ar iPr6 = C 6 H 3 -2,6-(C 6 H 2 -2,4,6- i Pr 3 ) 2 , Ln = La, Nd) were reduced to form Ln II (SAr iPr6 ) 2 complexes. These Ln(II) species were structurally characterized, analyzed by density functional theory (DFT) calculations, and compared to Tm(SAr iPr6 ) 2 , which was synthesized from TmI 2 (DME) 3 .
Keyphrases
  • density functional theory
  • molecular dynamics
  • molecular docking
  • genetic diversity