Research Overview: Despite advances in high-throughput screening methods leading to a surge in the discovery of catalytic reactions, our knowledge of the molecular-level interactions in the rate- and selectivity-determining steps of catalytic reactions involving highly unstable and reactive open-shell intermediates is rudimentary. These knowledge gaps prevent control, suppression or enhancement, of competing reaction channels that can drive the development of new catalytic reactions. The Gutierrez group combines computational and experimental approaches to advance our understanding of organic/organometallic reaction mechanisms. In turn, this information is used to guide the design of new sustainable, catalytic, and asymmetric transformations that can be adapted by the organic, organometallic, and bio(in)organic in the synthesis of medicinally-active compounds 

 

Specific Research Areas: Researchers in the Gutierrez lab are trained in experimental organic and inorganic techniques and in using high-level quantum mechanical calculations. We use this synergistic approach to explore  the following areas:

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(1) To develop predictive models of reactivity and selectivity of first-row, open-shell (e.g., Ni, dual Ni/photoredox, Fe, and Cu) transition metal-catalyzed carbon-carbon/heteroatom bond formations

  • J. Am. Chem. Soc. 2020, 142, 7225-7234.

  • ACS Catal. 2020, 10, 4451-4459.

  • ACS Catal. 2019, 9, 8835-8842.

  • Comment. Inorg. Chem. 2018, 38, 210-237.

  • Angew. Chem. Int. Ed. 2018, 57, 15847-15851.

  • Chem. Sci. 2018, 9, 3186-3191.

  • J. Am. Chem. Soc. 2017, 139, 16126-16133.  

 

(2) To develop new synthetic methods for (asymmetric) Fe-catalyzed radical cascade/cross-couplings; 

 

(3) To understand the role of open-shell, excited spin state intermediates in small-molecule and enzymatic catalysis, and

  • J. Am. Chem. Soc. 2020, 142, 6206-6215.

  • ACS Catal. 2020, 10, 897-906.

  • Chem, 2019, 5, 2388-2404

  • J. Am. Chem. Soc. 2018, 140, 8037-8047.

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(4) To rationally design selective (supramolecular) catalysts.​

  • J. Am. Chem. Soc. 2019, 141, 14843-14852.

  • Organometallics 2019, 38, 4054-4059. 

  • Angew. Chem. Int. Ed. 2018, 57, 17146-17150