Quantitative structure-activity relationships of ruthenium catalysts for olefin metathesis.

  title={Quantitative structure-activity relationships of ruthenium catalysts for olefin metathesis.},
  author={Giovanni Occhipinti and H R Bj\orsvik and Vidar R. Jensen},
  journal={Journal of the American Chemical Society},
  volume={128 21},
A quantitative structure-activity relationship (QSAR) model is presented in which both the independent and dependent (response) variables are derived from density functional theory (DFT) calculations on a large set of 14-electron complexes, LCl(2)Ru=CH(2), with different dative ligands, L. The multivariate model thus correlates the properties of the 14-electron complexes with a calculated measure of activity, with modest computational cost, and reproduces the experimental order of activity for… CONTINUE READING

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