A Deep Dive Into the Conformations of Fluorine-Substituted Benzoic Acids and Ethanesulfonic Acid and Spectroscopic Characterizations of Their Hydrogen-Bonded Complexes

Author

Alitza Gianina Gracia, The University of Texas Rio Grande Valley

Date of Award

7-1-2024

Document Type

Thesis

Degree Name

Master of Science (MS)

Department

Chemistry

First Advisor

Wei Lin

Second Advisor

Haoyuan Chen

Third Advisor

Jose Gutierrez-Gonzalez

Abstract

Microwave spectroscopy is a technique used to study the molecular structures of a wide range of systems. The first part of the thesis focuses on fluorinated benzoic acids and complexes they form through hydrogen bonding to explore the fluorination effect, while the last part shifts to ethanesulfonic acid and its interaction with water. The study of 3,4,5-triflurorbenzoic acid with formic acid offers insight on the proton tunneling process, which is a process that occurs in many chemical and biological processes. Microwave spectroscopy can help provide dynamic information for the better understanding of this fundamental process. Solvation is another topic that has garnered interest due to how it affects solubility, reactivity, and properties of the solute, and is studied in the hydrates of 3,4,5-trifluorobenzoic acid and ethanesulfonic acid. Ethanesulfonic acid is a derivative of sulfuric acid, whose production of aerosols with water in the atmosphere is of concern. The study of these derivatives can provide more insight on the interactions of the sulfonyl head groups with water. All the quantum chemical performed in this thesis were performed using the Gaussian 16 program, with the DFT and MP2 methods and the aug-cc-pVTZ basis set. The pure rotational spectra of 3,5-difluorobenzoic acid, 3,4,5-trifluorobenzoic acid, 3,4,5-trifluorobenzoic acid-formic acid complex, 3,4,5-trifluorobenzoic acid monohydrate, 3,4,5-trifluorobenzoic acid dihydrate, 3,4,5-trifluorobenzoic acid trihydrate, and ethanesulfonic acid were studied experimentally using chirped pulse Fourier transform (CP-FTMW) spectroscopy. The spectroscopic parameters were accurately determined. The agreement between the calculated and experimental results is excellent.

Comments

Copyright 2024 Alitza Gianina Gracia. https://proquest.com/docview/3116043909

Recommended Citation

Gracia, Alitza Gianina, "A Deep Dive Into the Conformations of Fluorine-Substituted Benzoic Acids and Ethanesulfonic Acid and Spectroscopic Characterizations of Their Hydrogen-Bonded Complexes" (2024). Theses and Dissertations. 1545.
https://scholarworks.utrgv.edu/etd/1545