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dc.contributorWichita State University. Department of Chemistryen_US
dc.contributor.authorDain, Ryan P.en_US
dc.contributor.authorLeavitt, Christopher M.en_US
dc.contributor.authorOomens, Josen_US
dc.contributor.authorSteill, Jeffrey D.en_US
dc.contributor.authorGroenewold, Gary S.en_US
dc.contributor.authorVan Stipdonk, Michael J.en_US
dc.identifier.citationRapid communications in mass spectrometry : RCM. 2010 Jan; 24(2): 232-8.en_US
dc.descriptionClick on the DOI link below to access the article (may not be free).en_US
dc.description.abstractThe structures of gas-phase, metal chlorate anions with the formula [M(ClO(3))(2)](-), M = Na and K, were determined using tandem mass spectrometry and infrared multiple photon dissociation (IRMPD) spectroscopy. Structural assignments for both anions are based on comparisons of the experimental vibrational spectra for the two species with those predicted by density functional theory (DFT) and involve conformations that feature either bidentate or tridentate coordination of the cation by chlorate. Our results strongly suggest that a structure in which both chlorate anions are bidentate ligands is preferred for [Na(ClO(3))(2)](-). However, for [K(ClO(3))(2)](-) the best agreement between experimental and theoretical spectra is obtained from a composite of predicted spectra for which the chlorate anions are either both bidentate or both tridentate ligands. In general, we find that the overall accuracy of DFT calculations for prediction of IR spectra is dependent on both functional and basis set, with best agreement achieved using frequencies generated at the B3LYP/6-311+g(3df) level of theory.en_US
dc.publisherJohn Wiley and Sonsen_US
dc.relation.ispartofseriesRapid communications in mass spectrometry : RCMen_US
dc.relation.ispartofseriesRapid Commun. Mass Spectrom.en_US
dc.titleInfrared multiple photon dissociation spectroscopy of sodium and potassium chlorate anionsen_US
dc.description.versionpeer revieweden_US
dc.rights.holderCopyright © 2009 John Wiley & Sons, Ltd.en_US

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