title: Structure and reactivity of TNT and related species: application of spectroscopic approaches and quantum-chemical approximations toward understanding transformation mechanisms.
abstract: This paper presents our latest findings regarding the structure and reactivity of the nitroaromatics, TNT and selected derivatives, within their environmental context. We also demonstrate the useful and proactive role of combined computational chemistry and spectroscopy tools in studying competing transformation mechanisms, particularly those with toxic potential. TNT and selected derivatives were reacted via alkaline hydrolysis as well as via free radical initiators through monochromatic irradiation and through Fenton reactions in complex competing transformation mechanisms. Only alkaline hydrolysis produced consistent and effective transformation intermediate and final products in this research. However, irradiation of the product generated by alkaline hydrolysis at 450 nm (wavelength of maximum absorption) caused complete disappearance of the spectra.
authors.affiliation: U.S. Army Engineer Research and Development Center-Environmental Laboratory, 3909 Halls Ferry Road, Vicksburg, MS 39180, USA. qasimm@erdc.usace.army.mil
authors.forename: Mohammad
authors.initials: M
authors.lastname: Qasim
authors.forename: Leonid
authors.initials: L
authors.lastname: Gorb
authors.forename: David
authors.initials: D
authors.lastname: Magers
authors.forename: P
authors.initials: P
authors.lastname: Honea
authors.forename: J
authors.initials: J
authors.lastname: Leszczynski
authors.forename: Brett
authors.initials: B
authors.lastname: Moore
authors.forename: Lyssa
authors.initials: L
authors.lastname: Taylor
authors.forename: Matthew
authors.initials: M
authors.lastname: Middleton
mesh_terms: D006868:Hydrolysis; D015394:Molecular Structure; D011789:Quantum Theory; D013057:Spectrum Analysis; D014303:Trinitrotoluene / Q000031:analogs & derivatives / Q000737:chemistry*
chemical_list: D014303:Trinitrotoluene