JCP Nameplate
  • Volume/Page
  • Keyword
  • DOI
  • Citation
  • Advanced
   
 
 
 

You Tube Flickr Twitter UniPHY Group iResearch App Facebook

Journal of Chemical Physics / Volume 127 / Issue 24 / ARTICLES / Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, and Photochemistry

J. Chem. Phys. 127, 244310 (2007); http://dx.doi.org/10.1063/1.2815808 (7 pages)

Infrared spectra of SF6−∙(H2O)n (n = 1–3): Incipient reaction and delayed onset of water network formation

Holger Schneider and J. Mathias Weber

JILA, NIST, and Department of Chemistry and Biochemistry, University of Colorado, Boulder, Colorado 80309, USA

View MapView Map

(Received 17 September 2007; accepted 29 October 2007; published online 27 December 2007)

We present data on the microsolvation of an extended charge distribution with SF6− as a model system. Infrared spectroscopy, aided by ab initio calculations, shows that the first two water molecules attach to the ion by a combination of single ionic H bonds, sharing one of the F atoms, and weak electrostatic interactions with other F atoms in the ion. No water-water bonds are formed at the dihydrate level, which is an unusual observation, given the strong propensity of water to form H-bonded networks. The onset of water networks occurs with the addition of the third water molecule. Moreover, the attachment of the first two water molecules considerably weakens the SF bond of the F atom involved in bonding to both ligands, indicating a possible mechanism for water-induced reactions.

© 2007 American Institute of Physics

Article Outline

  1. INTRODUCTION
  2. EXPERIMENTAL
  3. CALCULATIONS
  4. RESULTS AND DISCUSSION
    1. SF6− monohydrate: Single or double ionic H bond?
    2. SF6− dihydrate: Absence of water-water H bonds
    3. SF6− trihydrate: Onset of water-water H bonds
    4. Changes in the SF6− moiety and implications for its reactions with H2O
  5. CONCLUSIONS

RELATED DATABASES

To view database links for this article, you need to log in.

KEYWORDS and PACS

Keywords

ab initio calculations, hydrogen bonds, infrared spectra, negative ions, reaction kinetics, solvation, sulphur compounds, water

PACS

  • 82.30.Nr

    Association, addition, insertion, cluster formation

  • 82.30.Rs

    Hydrogen bonding, hydrophilic effects

  • 33.20.Ea

    Infrared spectra

  • 33.15.Fm

    Bond strengths, dissociation energies

  • 82.20.Hf

    Product distribution

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.2815808

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

For access to fully linked references, you need to log in.
    H. Schneider, A. D. Boese, and J. M. Weber, J. Chem. Phys. 123, 084307 (2005)JCPSA6000123000008084307000001.

    H. Schneider, K. M. Vogelhuber, and J. M. Weber, J. Chem. Phys. 127, 114311 (2007)JCPSA6000127000011114311000001.

    E. M. Myshakin, K. D. Jordan, W. H. Robertson, G. H. Weddle, and M. A. Johnson, J. Chem. Phys. 118, 4945 (2003)JCPSA6000118000011004945000001.

    J. M. Weber and H. Schneider, J. Chem. Phys. 120, 10056 (2004)JCPSA6000120000021010056000001.

    W. H. Robertson, J. A. Kelley, and M. A. Johnson, Rev. Sci. Instrum. 71, 4431 (2000)RSINAK000071000012004431000001.

    A. Schäfer, C. Huber, and R. Ahlrichs, J. Chem. Phys. 100, 5829 (1994)JCPSA6000100000008005829000001.

    C. L. Lugez, M. E. Jacox, R. A. King, and H. F. Schaefer, J. Chem. Phys. 108, 9639 (1998)JCPSA6000108000023009639000001.


For access to citing articles, you need to log in.


Figures (8) Tables (2)

Access to article objects (figures, tables, multimedia) requires a subscription; log in to view available files.
(Access to supplementary files, where available, is free for this journal.)

Access to article objects (figures, tables, multimedia) requires a subscription; log in to view available files.
(Access to supplementary files, where available, is free for this journal.)


Close

Google Calendar

ADVERTISEMENT

Your Recent History Recent History Help

Recently Viewed

  1. Infrared spectra of SF6−∙(H2O)n (n = 1–3): Incipient reaction and delayed onset of water network formation
  2. Reinvestigation of the electronic spectroscopy of the Au–Ar complex
  3. The permanent electric dipole moment of chromium monodeuteride, CrD
  4. Temperature control algorithms in dual control volume grand canonical molecular dynamics simulations of hydrogen diffusion in palladium
  5. Gradient theory computation of the radius-dependent surface tension and nucleation rate for n-nonane clusters
Go to AIP Home
Copyright © American Institute of Physics
close