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An Experimental Radical Electrophilicity Index.

Nico SantschiThomas Nauser
Published in: Chemphyschem : a European journal of chemical physics and physical chemistry (2017)
We present an experimental electrophilicity index (ϻ) for the classification of radicals. The ϻ-scale is based on the equilibrium constant determined for the reversible addition of a radical R. to an aromatic radicophile (HisNH2 ). This experimental approach is in excellent agreement with the computed global electrophilicity index ω and serves to validate the latter.
Keyphrases
  • machine learning
  • deep learning
  • magnetic resonance imaging
  • molecular dynamics simulations
  • magnetic resonance