3 years ago

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

Parametrization of Non-covalent Interactions for Transition State Interrogation Applied to Asymmetric Catalysis
Jaime A. S. Coelho, F. Dean Toste, Manuel Orlandi, Margaret J. Hilton, Matthew S. Sigman
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.

Publisher URL: http://dx.doi.org/10.1021/jacs.7b02311

DOI: 10.1021/jacs.7b02311

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