Journal
JOURNAL OF MASS SPECTROMETRY
Volume 51, Issue 3, Pages 236-244Publisher
WILEY
DOI: 10.1002/jms.3739
Keywords
IRMPD spectroscopy; hydration; solvated; uracil; deprotonated
Funding
- NSERC
- Canadian Foundation for Innovation
- Memorial University of Newfoundland
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The structures of singly and doubly (and for Mg, triply) hydrated group 2 metal dications bound to deprotonated uracil were explored in the gas phase using infrared multiple photon dissociation spectroscopy in the mid-infrared region (1000-1900cm(-1)) and the O-H/N-H stretching region (2700-3800cm(-1)) in a Fourier transform ion cyclotron resonance mass spectrometer. The infrared multiple photon dissociation spectra were then compared with the computed IR spectra for various isomers. Calculations were performed using B3LYP with the 6-31+G(d,p) basis set for all atoms except Ba2+ and Sr2+, for which the LANL2DZ or the def2-TZVPP basis sets with relativistic core potentials were used. Atoms-in-molecules analysis was conducted for all lowest energy structures. The lowest energy isomers in all cases are those in which the one uracil is deprotonated at the N3 position, and the metal is coordinated to the N3 and O4 of uracil. Regardless of the degree of solvation, all water molecules are bound to the metal ion and participate in a hydrogen bond with a carbonyl of the uracil moiety. Copyright (c) 2016 John Wiley & Sons, Ltd.
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