Project Director
Albu, Titus V.
Department Examiner
Park, Han Jung; Lee, John P.
Publisher
University of Tennessee at Chattanooga
Place of Publication
Chattanooga (Tenn.)
Abstract
Per- and polyfluoroalkyl substances (PFAS) are a class of thousands of industrially used compounds often called “forever” chemicals because of their slow degradation process that leads to accumulation in soil, dust, drinking water, and the body. PFAS are used for their grease and water resistance properties but some of these compounds are toxic at extremely low levels. To better understand the effects of these types of compounds, the main pathways of their degradation need to be further investigated. This study analyzes computationally the hydrogen abstraction reactions by both hydroxyl radical and triplet oxygen atom for all possible fluorinated propanones and fluorinated propanals. Hybrid density functional theory calculations (mPWB1K functional in conjunction with 6-31+G(d,p) basis set) were used to determine the location of the saddle points as well as energetic parameters for all possible reaction pathways to ultimately gain a better understanding of the reactivity of these molecules. Most likely reaction pathways were predicted, and comparisons were made among all fluorinated propanones and fluorinated propanals. The effects of the hydroxyl hydrogen, carbonyl group, and number and position of fluorine atoms on the saddle points were analyzed.
Acknowledgments
This research is supported by the Tom Rybolt and Richard Zhang Endowed Undergraduate Research in Chemistry Scholarship, URaCE SEARCH Award, Westbrook Endowment, and Grote Chemistry Fund. Many thanks to my research advisor Dr. Titus Albu for his guidance and conceptualization of this project.
Degree
B. S.; An honors thesis submitted to the faculty of the University of Tennessee at Chattanooga in partial fulfillment of the requirements of the degree of Bachelor of Science.
Date
12-2024
Subject
Computational chemistry; Density functionals; Fluorine--Toxicology; Fluorine compounds; Hydroxyl group; Perfluorinated chemicals; Toxicology--Environmental aspects
Discipline
Computational Chemistry
Document Type
Theses
Extent
xviii, 294 leaves
DCMI Type
Text
Language
English
Rights
http://rightsstatements.org/vocab/InC/1.0/
License
http://creativecommons.org/licenses/by/4.0/
Date Available
11-25-2025
Recommended Citation
Washburn, Laurel, "Theoretical investigation of hydrogen abstraction from Fluorinated propanones and Fluorinated propanals" (2024). Honors Theses.
https://scholar.utc.edu/honors-theses/593
Department
Dept. of Chemistry and Physics