Date of Award
Chemistry and Biochemistry
The purpose of this thesis is to theoretically predict the vibrational spectra of select high energy density materials (HEDMs) as well as some of their byproducts and to determine if using surface-enhanced Raman spectroscopy (SERS) could be a viable detection method for these compounds. Studying the vibrational patterns of these compounds will help in identifying them in the environment for remediation purposes. Because the byproducts are smaller and easier to model than the parent compounds, these were studied more in depth through analyzing their Infrared and Raman spectra. Ag2 was used to model the interactions between the Ag nanoparticles used in SERS spectroscopy and the N atoms of the byproducts to investigate any changes in the spectra of the isolated molecules. Two molecules (1,2,4,5-tetrazine and 1,2,3,5-tetrazine) displayed significant increases in the Raman activity (on the order of 10^2-10^4) when Ag2 interacted with the N atoms. In most cases, however, adding Ag2 only slightly enhanced the Raman activities. These results suggest that larger Ag clusters may be required to adequately model the SERS effect for these compounds.
Hugo, Emily N., "A Computational Study of High Energy Density Materials and Their Detection Using Surface-Enhanced Raman Spectroscopy" (2016). Honors Theses. 306.