Theses and Dissertations

Date of Award


Document Type


Degree Name

Master of Science (MS)



First Advisor

Dr. Wei Lin

Second Advisor

Dr. Shervin Fatehi

Third Advisor

Dr. Evangelia Kotsikorou


This study combines computational chemistry and microwave spectroscopy to simulate the behavior of two molecules: cyclohexanecarboxylic acid and chlorosulfonic acid. In this thesis, cyclohexanecarboxylic acid will be observed on its own. On the other hand, chlorosulfonic acid will be observed on its own as well as its interaction with one, two, and three water molecules. Chapter 1: Introduction will provide insight on published literature related to cyclohexanecarboxylic acid, chlorosulfonic acid, and perfluoroalkyl substances. Chapter 2: Computational Chemistry will provide the reader with information about the foundation of computational chemistry including theory and development of the science. Chapter 3: Microwave Spectroscopy explains the function and theory of the instrumentation used to measure the energy of excited molecules undergoing rotational transitions. Additionally, this chapter explains the relationship between computational chemistry and the experimental process of microwave spectroscopy. Chapter 4: Results of Cyclohexanecarboxylic Acid and Chapter 5: Results of Chlorosulfonic Acid and its Hydrates both focus on their respective molecules’ theoretical and experimental results.


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