| Title | Infrared spectrum of potassium-cationized triethylphosphate generated using tandem mass spectrometry and infrared multiple photon dissociation |
| Publication Type | Journal Article |
| Year of Publication | 2009 |
| Authors | Groenewold GS, Leavitt CM, Dain RP, Oomens J, Steill JD, Van Stipdonk MJ |
| Journal | Rapid Communications in Mass Spectrometry |
| Volume | 23 |
| Pagination | 2706-2710 |
| Date Published | Sep |
| Type of Article | Article |
| ISBN Number | 0951-4198 |
| Accession Number | ISI:000269280300015 |
| Keywords | ACTINIDE, ANIONS, ANISOTROPIC DIELECTRICS, chemistry, COMPLEXES, GAS-PHASE, ION, MOLECULES, NITRATE, PHOSPHATE, vibrational spectroscopy |
| 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 (C) 2009 John Wiley & Sons, Ltd. |
| URL | http://gateway.isiknowledge.com/gateway/Gateway.cgi?&GWVersion=2&SrcAuth=Test&SrcApp=TestApp&DestLinkType=FullRecord&KeyUT=000269280300015&DestApp=WOS |
| Department | GUTHz |
| Alternate Journal | Rapid Commun. Mass Spectrom. |
