The Fragmentation Pathways of Photoionized Lactic Acid
Faculty Mentor Name
Anthony D. Dutoi
Research or Creativity Area
Natural Sciences
Abstract
High-energy fragmentation happens in atmospheric and combustion chemistry. However, a lot is still unknown about these relatively exotic circumstances. Lactic acid is a small molecule with multiple functional groups, which means it has the possibility to possess interesting fragmentation pathways when exposed to high-energy photons, and therefore, is a good candidate to study. These processes sometimes can’t be predicted by traditional transition state theory, so it’s valuable to compare data from theoretical models to the experimental mass spectrometry data. Raw mass spectrometry data are collected from a photon accelerator in Switzerland, and Q-Chem is used to identify transition state geometries and energy to generate a theoretical energy diagram to compare. Currently, we have found all of the geometries, energy, and frequency of the transition states for each m/z fragment that is proposed on the experimental mass spectrometry. The next step would be to do further calculation and put the data in a more holistic model to accurately make comparison.
The Fragmentation Pathways of Photoionized Lactic Acid
High-energy fragmentation happens in atmospheric and combustion chemistry. However, a lot is still unknown about these relatively exotic circumstances. Lactic acid is a small molecule with multiple functional groups, which means it has the possibility to possess interesting fragmentation pathways when exposed to high-energy photons, and therefore, is a good candidate to study. These processes sometimes can’t be predicted by traditional transition state theory, so it’s valuable to compare data from theoretical models to the experimental mass spectrometry data. Raw mass spectrometry data are collected from a photon accelerator in Switzerland, and Q-Chem is used to identify transition state geometries and energy to generate a theoretical energy diagram to compare. Currently, we have found all of the geometries, energy, and frequency of the transition states for each m/z fragment that is proposed on the experimental mass spectrometry. The next step would be to do further calculation and put the data in a more holistic model to accurately make comparison.
