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Proton Control of the Lanthanoid Single-Ion Magnet Behavior of a Double-Decker Complex with an Indolenine-Substituted Annulene Ligand.

Zhifu LiangMarko DamjanovićMritunjoy KamilaGoulven CosquerBrian K BreedloveMarkus EndersMasahiro Yamashita
Published in: Inorganic chemistry (2017)
Two double-decker complexes with annulene ligands functionalized with indolenine groups were synthesized and characterized. The position of the proton acting as a counterion on one of the four indolenine nitrogen atoms was determined by using DFT calculations. Deprotonation and protonation of the complex induced by adding a base and an acid, respectively, were monitored by using NMR spectroscopy. Moreover, a correlation among the degree of protonation of the complex, the opening of the hysteresis, and the slow relaxation time is discussed.
Keyphrases
  • density functional theory
  • molecular docking
  • molecular dynamics
  • molecular dynamics simulations
  • single molecule
  • mass spectrometry