title: Calculated infrared spectra of nerve agents and simulants.
abstract: Since organophosphorus nerve agents are among the most toxic known chemical warfare agents, it is desirable to have a way to distinguish between one and another. Infrared spectroscopy is a common tool for identifying molecules. Given the difficulty in handling these chemicals, calculated IR spectra can be useful. Calculated IR spectra are presented for G agents, V agents, and simulants. Quantum chemistry calculations were performed using the Gaussian 03 package at the B3LYP/6-31+G(d,p) level of theory. The most prominent IR lines are due to vibrations of P-O-C and P=O groups within the molecules. It should be possible to distinguish between the G-series and V-series agents using IR spectroscopy, but unique identification of individual chemical agents is unlikely.
authors.affiliation: Department of Physics, Arizona State University, Tempe, AZ 85287, United States. Adam.Mott@asu.edu
authors.forename: Adam J
authors.initials: AJ
authors.lastname: Mott
authors.forename: Peter
authors.initials: P
authors.lastname: Rez
mesh_terms: D002619:Chemical Warfare Agents / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D009943:Organophosphorus Compounds / Q000737:chemistry*; D011789:Quantum Theory; D013055:Spectrophotometry, Infrared / Q000379:methods
chemical_list: D002619:Chemical Warfare Agents; D009943:Organophosphorus Compounds