Hydration of Alkaline Earth Metal Dications: Effects of Metal Ion Size Determined Using Infrared Action Spectroscopy.
Infrared laser action spectroscopy is used to characterize divalent Mg, Ca, and Ba ions solvated by discrete numbers of water molecules in the gas phase. The spectra of the hexahydrated ions are very similar and indicate that all six water molecules directly solvate the metal ion. The spectra of the...
| Publicado en: | Journal of the American Chemical Society Vol. 131; no. 37; pp. 13270 - 13278 |
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| Autores principales: | , , , , , |
| Formato: | Artículo |
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American Chemical Society
9/23/2009
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| Materias: | |
| Acceso en línea: | Ver este registro en EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=44490752&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 44490752 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 00027863 ACS jtl: Journal of the American Chemical Society issn: 00027863 maglogo: N pubinfo: dt: 9/23/2009 vid: 131 iid: 37 pid: 997 pub: American Chemical Society artinfo: ui: 44490752 10.1021/ja901011x ppf: 13270 ppct: 8 formats: tig: atl: Hydration of Alkaline Earth Metal Dications: Effects of Metal Ion Size Determined Using Infrared Action Spectroscopy. aug: au: Bush, Matthew F. O'Brien, Jeremy T. Prell, James S. Chih-Che Wu Saykally, Richard J. WiIIiams, Evan R. affil: Department of Chemistry, University of California, Berkeley, California 94720-1460 su: Infrared spectroscopy Alkaline earth metals Metal ion spectra Density functionals Hydrogen bonding sug: subj: Infrared spectroscopy Alkaline earth metals Metal ion spectra Density functionals Hydrogen bonding ab: Infrared laser action spectroscopy is used to characterize divalent Mg, Ca, and Ba ions solvated by discrete numbers of water molecules in the gas phase. The spectra of the hexahydrated ions are very similar and indicate that all six water molecules directly solvate the metal ion. The spectra of the heptahydrated ions indicate the presence of populations of structures that have a water molecule in the outer shell for all ions and an average coordination number (CN) for Ba that is higher than that for Ca or Mg. Comparisons between CN values obtained from M06 density functional and local MP2 theory indicate that the B3LYP density functional favors smaller CN values. The spectra of clusters containing at least 12 water molecules indicate that the relative abundance of single-acceptor water molecules for a given cluster size decreases with increasing metal ion size, indicating that tighter water binding to smaller metal ions disrupts the hydrogen bond network and results in fewer net hydrogen bonds. The spectra of the largest clusters (n = 32) are very similar, suggesting that intrinsic water properties are more important than ion-water interactions by that size, but subtle effects of Mg on surface water molecules are observed even for such large cluster sizes. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2009 holdings: @attributes: islocal: N |
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