Honors Theses
Date of Award
Spring 5-8-2026
Document Type
Undergraduate Thesis
Department
Chemistry and Biochemistry
First Advisor
Nathan Hammer
Second Advisor
Ryan Fortenberry
Third Advisor
James Cizdziel
Relational Format
Dissertation/Thesis
Abstract
The veterinary compound xylazine is a potent non-opioid sedative that is abused as an additive in illicitly developed fentanyl and has been a leading cause in the gradual increase in deaths by drug overdosage over recent years. Neuroscientific and biological studies have been conducted to carefully examine the health concerns and harmful effects of xylazine, yet there has been very little effort to characterize its molecular properties, namely its excited-state behaviors and intermolecular interactions within the human body. In addition, xylazine’s three hydrogen bonding sites have been largely unexplored, despite their potential influences on the compound’s molecular dynamics. To provide insight into its vibrational modes when affected by hydrogen bonding, xylazine was studied in polar environments, particularly methanol, via density functional theory computations and was examined experimentally using high resolution Raman spectroscopy. Though powdered samples were well analyzed, solution-based samples saw difficulties with the overwhelming Raman signals of methanol solvent. Xylazine in gas-phase methanol environment saw little solvent contributions and was finally examined with respect to the number of drops of methanol. Stimulated emissive properties were also attempted to be characterized using femtosecond ultrafast transient absorption spectroscopy (TAS), combined with time-dependent DFT (TDDFT) simulations. Though steady-state absorptive properties were examined, further progress in TAS experimentation was not made. Primary results indicate the highest stability in energy through the hydrogen bonding between paired xylazine molecules. These interactions may be more favorable in highly concentrated environments until an eventual decrease in concentration forces complete solvation, and thus, restabilization. The higher stability of the dimer configuration is a possible explanation for the compound’s generally low solubility in various solvents and can further elucidate the intermolecular interactions that may or may not take place after the compound enters the human body. Future directions in the chemical study of xylazine involve the addition of a 266 nm band pass filter to the ultrafast TA spectrometer, aiming to observe excited state absorptions and energy transfer properties that may be exhibited in solvent environments.
Recommended Citation
Suh, Brandon, "A Spectroscopic and Computational Study of Xylazine's Vibrational and Electronic States when Affected by Hydrogen Bonding" (2026). Honors Theses. 3510.
https://egrove.olemiss.edu/hon_thesis/3510
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