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Open Access Publications from the University of California

Parametrization of Non-covalent Interactions for Transition State Interrogation Applied to Asymmetric Catalysis

  • Author(s): Orlandi, M
  • Coelho, JAS
  • Hilton, MJ
  • Toste, FD
  • Sigman, MS
  • et al.

© 2017 American Chemical Society. The use of computed interaction energies and distances as parameters in multivariate correlations is introduced for postulating non-covalent interactions. This new class of descriptors affords multivariate correlations for two diverse catalytic systems with unique non-covalent interactions at the heart of each process. The presented methodology is validated by directly connecting the non-covalent interactions defined through empirical data set analyses to the computationally derived transition states.

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