Sarah Taylor

  • Research Project

    Computational Studiesivn Aryl Nitrene Insertion into ortho-,ortho’,Sp3 C-H bonds

    Faculty Mentor

    Tim Chung

    What is your research?

    Solid-state photochemistry has profound implications in materials science and a sustainable, green-chemistry protocol for an environmentally friendly future of our planet.  I am currently researching on using solid-state photochemistry to test C-H insertion from nitrenes to synthesize indolines and/or carbazole products.  In light of the COVID-19 restrictions, I plan to use computational chemistry from my home to continue researching on this topic.  For the U-SOAR in summer 2020, my research plan is to utilize computational chemistry to analyze the viability of C-H insertion of aryl nitrenes.  Specifically, we will calculate the ground-state energies of the starting aryl azides and the indoline products to test the forward reaction for this C-H insertion.  In addition to the ground state energies for the reactant and product, I plan to calculate the lowest energy and geometry of the nitrene after denitrogenation.  Knowing this value would provide insight into the feasibility of the aryl nitrene insertion into C-H bonds.  We will also calculate the distance between the nitrogen atom center and the closest hydrogen bond to see the projectory of the insertion step.  Exchanging the hydrogen for a deuterium would also provide valuable insight on the kinetic requirements for this transformation.

    Why is it important?

    • Our research is important due to its focus on making chemistry more environmentally friendly because of our protocols
    • This research will hopefully be able to provide more information on ways that we can try to keep our planet healthy for longer
    • We also plan to hopefully use computations this summer to help give us more insight if our research is indeed possible
    Sarah Taylor Sarah Taylor's Research