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Journal of Chemical Physics / Volume 121 / Issue 20 / ARTICLES / Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, and Photochemistry

J. Chem. Phys. 121, 10006 (2004); http://dx.doi.org/10.1063/1.1806421 (9 pages)

Mechanism for the formation of gas-phase protonated alcohol-ether adducts by VUV laser ionization and density-functional calculations

Selay Lam, Y. J. Shi, N. J. Mosey, T. K. Woo, and R. H. Lipson

Department of Chemistry, University of Western Ontario, London, Ontario N6A 5B7, Canada

(Received 17 June 2004; accepted 23 August 2004)

The neutral vapors above liquid alcohol/ether mixtures, (diethyl ether/methanol, diethyl ether/ethanol, tetrahydrofuran/methanol, and tetrahydrofuran/ethanol) were co-expanded with He in a supersonic jet, ionized with a 118-nm vacuum ultraviolet laser, and detected in a time-of-flight mass spectrometer. In each case, features attributed to protonated alcohol-ether dimers and protonated ether monomers were observed, as well as those ions obtained by ionizing neat alcohol or ether samples alone. Theoretical calculations, carried out to establish the energetics of the various possible reactions leading to the formation of the observed binary adducts, indicate that the most thermodynamically favorable pathway corresponds to the addition of a protonated alcohol monomer to neutral ether. © 2004 American Institute of Physics.

© 2004 American Institute of Physics

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KEYWORDS and PACS

Keywords

organic compounds, time of flight mass spectra, association, photoionisation, molecule-photon collisions, thermochemistry, density functional theory, jets, supersonic flow, gas mixtures, hydrogen bonds, reaction kinetics, mass spectroscopic chemical analysis

PACS

  • 82.30.Nr

    Association, addition, insertion, cluster formation

  • 82.60.-s

    Chemical thermodynamics

  • 82.50.Hp

    Processes caused by visible and UV light

  • 82.30.Rs

    Hydrogen bonding, hydrophilic effects

  • 82.80.Rt

    Time of flight mass spectrometry

  • 82.20.-w

    Chemical kinetics and dynamics

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.1806421

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.
    Y. J. Shi, S. Consta, A. K. Das, B. Mallik, D. Lacey, and R. H. Lipson, J. Chem. Phys. 116, 6990 (2002)JCPSA6000116000016006990000001
    and references therein.

    G. S. Fanourgakis, Y. J. Shi, S. Consta, and R. H. Lipson, J. Chem. Phys. 119, 6597 (2003)JCPSA6000119000013006597000001.

    A. D. Becke, J. Chem. Phys. 98, 5648 (1993)JCPSA6000098000007005648000001.

    C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).

    S. Tsuzuki and H. P. Lüthi, J. Chem. Phys. 114, 3949 (2001)JCPSA6000114000009003949000001.

    O. Mó, M. Yánez, and J. Elguero, J. Chem. Phys. 107, 3592 (1997)JCPSA6000107000009003592000001.

    R. D. Parra and X. C. Zeng, J. Chem. Phys. 110, 6329 (1999)JCPSA6000110000013006329000001.

    E. P. L. Hunter and S. G. Lias, J. Phys. Chem. Ref. Data 27, 413 (1998)JPCRBU000027000003000413000001.


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