Infrared spectrum of potassium‐cationized triethylphosphate generated using tandem mass spectrometry and infrared multiple photon dissociation |
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| Authors: | Gary S. Groenewold Christopher M. Leavitt Ryan P. Dain Jos Oomens Jeffrey D. Steill Michael J. van Stipdonk |
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| Affiliation: | 1. Idaho National Laboratory, Idaho Falls, ID, USA;2. Department of Chemistry, Wichita State University, Wichita, KS, USA;3. FOM Institute for Plasma Physics ‘Rijnhuizen’, Nieuwegein, The Netherlands |
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| 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. Copyright © 2009 John Wiley & Sons, Ltd. |
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