title: Identifying Raman and Infrared Vibrational Motions of Erythritol Tetranitrate.
abstract: The vibrational bands of erythritol tetranitrate (ETN) were measured experimentally with both Raman spectroscopy and attenuated total reflectance Fourier transform infrared (ATR FT-IR) spectroscopy. Seventy-two (3N-6) vibrational modes were predicted for ETN using density functional theory calculations performed using the B3LYP/6-31G* density functional basis set and geometry optimization. Raman spectroscopy and ATR FT-IR were used to measure observable Raman and IR signatures between 140 and 3100 wavenumbers (cm(-1)). Within this spectral range, 32 Raman bands and 21 IR bands were measured and identified by their predicted vibrational motion. The spectroscopic and theoretical analysis of ETN performed will advance the detection and identification capabilities of field measuring instruments for this explosive.
authors.affiliation: U.S. Department of Homeland Security, Transportation Security Laboratory, EMXLAB, Atlantic City International Airport, NJ 08405, USA.
authors.forename: Jeffrey B
authors.initials: JB
authors.lastname: Oleske
authors.forename: Barry T
authors.initials: BT
authors.lastname: Smith
authors.forename: Jeffrey
authors.initials: J
authors.lastname: Barber
authors.forename: James C
authors.initials: JC
authors.lastname: Weatherall
mesh_terms: D004897:Erythrityl Tetranitrate / Q000032:analysis / Q000737:chemistry*; D053834:Explosive Agents / Q000032:analysis / Q000737:chemistry*; D008958:Models, Molecular; D013055:Spectrophotometry, Infrared / Q000379:methods*; D013059:Spectrum Analysis, Raman / Q000379:methods*
chemical_list: D053834:Explosive Agents; D004897:Erythrityl Tetranitrate