title: Infrared spectrum of potassium-cationized triethylphosphate generated using tandem mass spectrometry and infrared multiple photon dissociation.
abstract: Tandem mass spectrometry and wavelength-selective infrared photodissociation were used to generate an infrared spectrum of gas-phase triethylphosphate cationized by attachment of K(+). Prominent absorptions were observed in the region of 900 to 1300 cm(-1) that are characteristic of phosphate P=O and P-O-R stretches. The relative positions and intensities of the IR absorptions were reproduced well by density functional theory (DFT) calculations performed using the B3LYP functional and the 6-31+G(d), 6-311+G(d,p) and 6-311++G(3df,2pd) basis sets. Because of good correspondence between experiment and theory for the cation, DFT was then used to generate a theoretical spectrum for neutral triethylphosphate, which in turn accurately reproduces the IR spectrum of the neat liquid when solvent effects are included in the calculations.
authors.affiliation: Idaho National Laboratory, Idaho Falls, ID 83415-2208, USA. gary.groenewold@inl.gov
authors.forename: Gary S
authors.initials: GS
authors.lastname: Groenewold
authors.forename: Christopher M
authors.initials: CM
authors.lastname: Leavitt
authors.forename: Ryan P
authors.initials: RP
authors.lastname: Dain
authors.forename: Jos
authors.initials: J
authors.lastname: Oomens
authors.forename: Jeffrey D
authors.initials: JD
authors.lastname: Steill
authors.forename: Michael J
authors.initials: MJ
authors.lastname: van Stipdonk
mesh_terms: D009943:Organophosphorus Compounds / Q000737:chemistry*; D013055:Spectrophotometry, Infrared / Q000379:methods*; D053719:Tandem Mass Spectrometry / Q000379:methods*
chemical_list: D009943:Organophosphorus Compounds