Date of Graduation

Spring 5-31-2024

Document Type

Thesis

Degree Name

Master of Science in Chemistry

College/School

College of Arts and Sciences

Department/Program

Chemistry

First Advisor

Giovanni Meloni

Second Advisor

Michael Stevenson

Third Advisor

Amrita Bhattacharyya

Abstract

This thesis presents the combustion study of 2-tertbutylfuran (2-TBF) in reaction with atomic oxygen (O(3P)). Data was collected at the Advanced Light Source (ALS) of the Lawrence Berkeley National Lab, using tunable vacuum ultraviolet radiation coupled with a multiplexed mass spectrometer to acquire the data. These data were taken at low pressures of 7 and 8 torr at temperatures of 550 K and 700 K, respectively. Primary products of the system were identified and characterized, while reaction pathways of the products are currently being studied to ensure thermodynamic feasibility. Branching fractions of the system were also calculated, to view the ratio of the concentration of products to the concentration of the reactants. The determination of the carbon-bromine (C-Br) single bond photoionization cross section using six different bromine species. This experiment also utilized the ALS, taking data at 298 K at various pressures. Using three sp2 species and two sp3 species, the HOMO molecular orbitals of both the neutral and cationic species were analyzed to determine whether hybridization made a difference in cross section. The cross sections of each of these six bromine species were also calculated, all at 11 eV, and subtracted from literatures values of the same non-brominated molecules to determine the single bond C-Br cross section.

Chapter one of the thesis goes over volatile organic compounds (VOCS) in the atmosphere along with the reactions they undergo in the environment. This chapter also discusses how these compounds contribute to global warming and other negative environmental impacts. Chapter 2 of the thesis presents the experimental methods used, while Chapter 3 explains the theoretical and computational methods used in these experiments. The combustion reaction of 2-TBF and its products are presented in Chapter 4, while the determination of the cross section of the C-Br bond and the absolute cross sections for brominated organic compounds are discussed in Chapter 5.

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