Project Director

Albu, Titus V.

Department Examiner

Park, Han Jung; Lee, John P.

Department

Dept. of Chemistry and Physics

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

Keyword

computational chemistry, physical chemistry, PFAS, hybrid density functional theory, hydrogen abstraction

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

Available for download on Tuesday, November 25, 2025

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