Volume 25, Issue 13 p. 1837-1846
Research Article

Infrared multiple-photon dissociation spectroscopy of group II metal complexes with salicylate

Ryan P. Dain

Ryan P. Dain

Department of Chemistry, Wichita State University, Wichita, KS, USA

Current address: Department of Chemistry, University of Utah, 315 S. 1400 E. Rm. 2020, Salt Lake City, UT 84112-0850, USA.

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Gary Gresham

Gary Gresham

Idaho National Laboratory, Idaho Falls, ID, USA

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Gary S. Groenewold

Gary S. Groenewold

Idaho National Laboratory, Idaho Falls, ID, USA

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Jeffrey D. Steill

Jeffrey D. Steill

FOM Institute for Plasma Physics, Nieuwegein, The Netherlands

Current address: Sandia National Laboratory, 7011 East Avenue, Livermore, CA 94551–9055, USA.

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Jos Oomens

Jos Oomens

FOM Institute for Plasma Physics, Nieuwegein, The Netherlands

University of Amsterdam, Science Park 904, 1098XH Amsterdam, The Netherlands

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Michael J. van Stipdonk

Corresponding Author

Michael J. van Stipdonk

Department of Chemistry, Wichita State University, Wichita, KS, USA

M. J. van Stipdonk, Department of Chemistry, Wichita State University, Wichita, KS, USA.

Email: [email protected]

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First published: 03 June 2011
Citations: 9

Abstract

Ion trap tandem mass spectrometry with collision-induced dissociation, and the combination of infrared multiple-photon dissociation (IRMPD) spectroscopy and density functional theory (DFT) calculations, were used to characterize singly charged, 1:1 complexes of Ca2+, Sr2+ and Ba2+ with salicylate. For each metal-salicylate complex, the CID pathways are: (a) elimination of CO2 and (b) formation of [MOH]+ where M = Ca2+, Sr2+ or Ba2+. DFT calculations predict three minima for the cation-salicylate complexes which differ in the mode of metal binding. In the first, the metal ion is coordinated by O atoms of the (neutral) phenol and carboxylate groups of salicylate. In the second, the cation is coordinated by phenoxide and (neutral) carboxylic acid groups. The third mode involves coordination by the carboxylate group alone. The infrared spectrum for the metal-salicylate complexes contains a number of absorptions between 1000 and 1650 cm–1, and the best correlation between theoretical and experimental spectra is found for the structure that features coordination of the metal ion by phenoxide and the carbonyl O of the carboxylic acid group, consistent with the calculated energies for the respective species. Copyright © 2011 John Wiley & Sons, Ltd.