Login / Signup

Low temperature insights into the crystal and magnetic structure of a neutral radical ferromagnet.

Craig M RobertsonStephen M WinterJudith A K HowardMichael Richard ProbertRichard T Oakley
Published in: Chemical communications (Cambridge, England) (2021)
The crystal structure of the radical ferromagnet 1a at 2 K reveals a contraction in the unit cell c constant which, at the molecular level, translates into a decrease in slippage of the radical π-stacks and an increase in ferromagnetic exchange interactions along the stacking axis. The results of BS-DFT calculations using long-range corrected functionals are consistent with an overall ferromagnetic topology.
Keyphrases
  • density functional theory
  • room temperature
  • single cell
  • molecular dynamics
  • cell therapy
  • molecular dynamics simulations
  • molecular docking
  • smooth muscle
  • stem cells
  • molecularly imprinted
  • bone marrow
  • monte carlo