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Title: Computational Review of Pincer-Ligated Molybdenum Catalysts for Ammonia Production

Name: Patrick Liu

Major: Chemistry

School affiliation: School of Arts and Sciences

Programs: Senior research project in chemistry

Other contributors: Santanu Malakar, Alan Goldman

Abstract: In previous literature concerning Pincer-Ligated Mo Catalysts, the negative ions complexed with the molybdenum catalysts have been shown to have an effect on yield and turn over rate of the reaction. Using the Gaussian software, geometry optimizations were performed on three different possible substituents besides the previously examined halides. These groups were acetoxide, phenyloxide, and ethoxide ions. The energy it would theoretically take to pull all of these molecules’ component atoms from infinite space together was calculated and reported, as well as their optimized structures.