Research Symposium

BIO

Aubrey Lindeman is a freshman majoring in Cell and Molecular Neuroscience in the Honors Program. She has previous research experience at the University of Colorado Boulder, where she used bioinformatics to study transcription factors involved in autoimmune disorders. She is currently researching reaction rates of organic molecules in the atmosphere under Christopher Holmes. After completing her Bachelor of Science degree, Aubrey plans to attend medical or PA school to pursue a career in healthcare.

A Computational Approach for Predicting Reaction Rate Coefficients of Organic Molecules in Atmospheric Hydrogen Abstraction Reactions

Abstract

Approximate reaction rate coefficients can be found using structure activity relationships (SARs) for gas phase hydrogen atom abstraction reactions. However, this method has several limitations because it was first trained to evaluate specific classes of molecules and may perform poorly when applied outside its training domain. While SAR predictions showed good agreement for simple alkanes and small oxygenated compounds, larger deviations were observed for fluorinated hydrocarbons and ethers, particularly highly fluorinated species. This study seeks to implement a new method of determining the reaction rate coefficients of several molecules in the atmosphere using computation chemistry methods. This new technique considers the well-established relationship between hydrogen abstraction rates and C–H bond dissociation enthalpy (BDE), a property that can be calculated efficiently and accurately using Gaussian. Utilizing this quantum chemistry based approach allows for generalizability across structurally diverse classes of atmospheric compounds.

Keywords: Chemistry, environmental science, reaction