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

ABSTRACT: 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.

SUBMITTER: Orlandi M

PROVIDER: S-EPMC5639935 | biostudies-literature | 2017 May

REPOSITORIES: biostudies-literature

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

Orlandi Manuel M Coelho Jaime A S JAS Hilton Margaret J MJ Toste F Dean FD Sigman Matthew S MS

Journal of the American Chemical Society 20170511 20

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 s ...[more]

PMID: 28475315

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