A Computational Study of the Acidity of Glufosinate Derivatives

Presentation Year

2022

College or Department

College of Natural Resources & Sciences

Short Description of your Research or Creative Project (700 characters or less)

Glufosinate is an important agricultural herbicide, and in this project we attempt to use computational chemistry to better understand how modifications to its structure impact the properties of a nucleophilic functional group important to its mechanism of action. Though ultimately the uncertainty of these calculations proved too large to draw useful conclusions about the mechanism, we were able to establish a reasonable range for the functional group pKa that excluded older conflicting literature values and to provide insight into how steric factors may cause the substitutions to behave differently within the active site than they do in solution.

Permission to Publish Work

Yes