title: Lewis acid-assisted detection of nerve agents in water.
abstract: The five-coordinate compound, Salen((t)Bu)Al(Ac), prepared in situ from Salen((t)Bu)AlBr and NH4Ac, forms Lewis acid-base adducts in aqueous solution with the G-type nerve agents, Sarin and Soman, and the VX hydrolysis product, ethylmethylphosphonate (EMPA). The resulting compounds, [Salen((t)Bu)Al(NA)](+)[Ac] (-) (with NA = Sarin, Soman, and EMPA) are sufficiently stable to be identified by ESI-MS. Molecular ion peaks were detected for every compound with little or no fragmentation. The distinctive MS signatures for the [Salen((t)Bu)Al(NA)](+) compounds provide a new technique for identifying nerve agents from aqueous solution. The energetics of the displacement of Ac(-) by the nerve agents to form [Salen((t)Bu)Al(NA)](+)[Ac](-) were determined computationally.
authors.affiliation: Department of Chemistry, University of Kentucky, Lexington, KY 40515, USA. datwood@uky.edu.
authors.forename: Rahul R
authors.initials: RR
authors.lastname: Butala
authors.forename: William R
authors.initials: WR
authors.lastname: Creasy
authors.forename: Roderick A
authors.initials: RA
authors.lastname: Fry
authors.forename: Michael L
authors.initials: ML
authors.lastname: McKee
authors.forename: David A
authors.initials: DA
authors.lastname: Atwood
mesh_terms: D002623:Chemistry Techniques, Analytical / Q000379:methods*; D003198:Computer Simulation; D004784:Environmental Monitoring / Q000379:methods*; D058116:Lewis Acids / Q000737:chemistry; D015394:Molecular Structure; D000067397:Nerve Agents / Q000032:analysis* / Q000737:chemistry; D010755:Organophosphates / Q000032:analysis / Q000737:chemistry; D014867:Water / Q000737:chemistry*
chemical_list: D058116:Lewis Acids; D000067397:Nerve Agents; D010755:Organophosphates; D014867:Water