Date of Award
June 2018
Degree Type
Thesis
Degree Name
Master of Science (MS)
Department
Chemistry
Advisor(s)
Timothy M. Korter
Keywords
gunshot residue, low-frequency Raman spectroscopy, nitroguanidine, solid-state density functional theory, Terahertz spectroscopy
Subject Categories
Physical Sciences and Mathematics
Abstract
Low-frequency spectroscopic techniques, including terahertz time-domain spectroscopy and THz-Raman spectroscopy, are used in conjunction with solid-state density functional theory simulations to investigate the vibrational modes of the explosive propellant nitroguanidine and three gunshot residues. Terahertz spectroscopy and low-frequency Raman spectroscopy are used to probe these small organic crystalline systems because the low-frequency (sub-200 cm-1) spectra for these systems are either, in the case of terahertz, not yet published in the spectral range obtained in this work, or in the case of Raman, not focused on in the literature. Low-frequency spectra and the corresponding solid-state density functional theory simulations can provide information on the vibrations and torsions within the crystal that are unique to the system and can be used to detect and identify these organics. Since all the organics studied in this work are found in dangerous materials, having the spectral fingerprints available in the low-frequency range to expand the reference database can facilitate the detection of nitroguanidine-containing explosives or help identify the presence of gunshot residues at the scene of a crime, or on a suspect, when a firearm was discharged.
Access
Open Access
Recommended Citation
Prendergast, Rebecca, "A Solid-State Theoretical and Experimental Analysis of Nitroguanidine and Gunshot Residues" (2018). Theses - ALL. 237.
https://surface.syr.edu/thesis/237
