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Journal of Chemical Physics / Volume 127 / Issue 11 / ARTICLES / Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, and Photochemistry

J. Chem. Phys. 127, 114311 (2007); http://dx.doi.org/10.1063/1.2768348 (7 pages)

Infrared spectroscopy of anionic hydrated fluorobenzenes

Holger Schneider, Kristen M. Vogelhuber, and J. Mathias Weber

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

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(Received 14 May 2007; accepted 10 July 2007; published online 19 September 2007)

We investigate the structural motifs of anionic hydrated fluorobenzenes by infrared photodissociation spectroscopy and density functional theory. Our calculations show that all fluorobenzene anions under investigation are strongly distorted from the neutral planar molecular geometries. In the anions, different F atoms are no longer equivalent, providing structurally different binding sites for water molecules and giving rise to a multitude of low-lying isomers. The absorption bands for hexa- and pentafluorobenzene show that only one isomer for the respective monohydrate complexes is populated in our experiment. For C6F6−∙H2O, we can assign these bands to an isomer where water forms a weak double ionic hydrogen bond with two F atoms in the ion, in accord with the results of Bowen et al. [J. Chem. Phys. 127, 014312 (2007), following paper.] The spectroscopic motif of the binary complexes changes slightly with decreasing fluorination of the aromatic anion. For dihydrated hexafluorobenzene anions, several isomers are populated in our experiments, some of which may be due to hydrogen bonding between water molecules.

© 2007 American Institute of Physics

Article Outline

  1. INTRODUCTION
  2. KNOWN STRUCTURAL MOTIFS AND IR SIGNATURES IN HYDRATED ANION COMPLEXES
  3. EXPERIMENT
  4. COMPUTATIONS
  5. RESULTS AND DISCUSSION
    1. Anion structures, stabilities, and mass spectra
    2. IR spectra of hydrated anion complexes C6FnH6−n−∙H2O
    3. IR spectrum of hydrated anion clusters C6F6−∙(H2O)2
  6. SUMMARY

EDITORIALLY RELATED

  1. Photoelectron spectroscopy of hydrated hexafluorobenzene anions
    Soren N. Eustis et al.
    J. Chem. Phys. 127, 114312 (2007)JCPSA6000127000011114312000001

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KEYWORDS and PACS

Keywords

density functional theory, hydrogen bonds, infrared spectra, isomerism, molecular configurations, organic compounds, photodissociation

PACS

  • 31.15.E-

    Density-functional theory

  • 33.15.Bh

    General molecular conformation and symmetry; stereochemistry

  • 33.15.Fm

    Bond strengths, dissociation energies

  • 33.20.Ea

    Infrared spectra

  • 33.80.Gj

    Diffuse spectra; predissociation, photodissociation

  • 82.50.-m

    Photochemistry

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.2768348

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.

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

    A. D. Becke, Phys. Rev. A 38, 3098 (1988)
    C. T. Lee, W. T. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).

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


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