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Journal of Chemical Physics / Volume 136 / Issue 1 / ARTICLES / Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, and Photochemistry

J. Chem. Phys. 136, 014305 (2012); http://dx.doi.org/10.1063/1.3671945 (8 pages)

Hydrogen bonds in the nucleobase-gold complexes: Photoelectron spectroscopy and density functional calculations

Guo-Jin Cao, Hong-Guang Xu, Ren-Zhong Li, and Weijun Zheng

Beijing National Laboratory for Molecular Sciences, State Key Laboratory of Molecular Reaction Dynamics, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China

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(Received 20 September 2011; accepted 4 December 2011; published online 3 January 2012)

The nucleobase-gold complexes were studied with anion photoelectron spectroscopy and density functional calculations. The vertical detachment energies of uracil-Au−, thymine-Au−, cytosine-Au−, adenine-Au−, and guanine-Au− were estimated to be 3.37 ± 0.08 eV, 3.40 ± 0.08 eV, 3.23 ± 0.08 eV, 3.28 ± 0.08 eV, and 3.43 ± 0.08 eV, respectively, based on their photoelectron spectra. The combination of photoelectron spectroscopy experiments and density functional calculations reveals the presence of two or more isomers for these nucleobase-gold complexes. The major isomers detected in the experiments probably are formed by Au anion with the canonical tautomers of the nucleobases. The gold anion essentially interacts with the nucleobases through N-H···Au hydrogen bonds.

© 2012 American Institute of Physics

Article Outline

  1. INTRODUCTION
  2. EXPERIMENTAL AND THEORETICAL METHODS
    1. Experimental
    2. Theoretical
  3. EXPERIMENTAL RESULTS
  4. THEORETICAL RESULTS AND DISCUSSION
    1. UAu − , TAu − , and CAu −
    2. AAu − and GAu −
  5. CONCLUSIONS

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KEYWORDS and PACS

Keywords

density functional theory, gold compounds, hydrogen bonds, isomerism, negative ions, organic compounds, photoelectron spectra

PACS

  • 33.60.+q

    Photoelectron spectra

  • 33.15.Hp

    Barrier heights (internal rotation, inversion, rotational isomerism, conformational dynamics)

  • 33.15.Fm

    Bond strengths, dissociation energies

  • 31.15.E-

    Density-functional theory

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.3671945

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.
    S. A. Krasnokutski, Y. Lei, J. S. Lee, and D.-S. Yang, J. Chem. Phys. 129, 124309 (2008)JCPSA6000129000012124309000001.

    S. A. Krasnokutski, J. S. Lee, and D.-S. Yang, J. Chem. Phys. 132, 044304 (2010)JCPSA6000132000004044304000001.

    X. Li, Y.-J. Ko, H. Wang, K. H. Bowen, A. Guevara-Garcia, and A. Martinez, J. Chem. Phys. 134, 054318 (2011)JCPSA6000134000005054318000001.

    E. S. Kryachko and F. Remacle, J. Chem. Phys. 127, 194305 (2007)JCPSA6000127000019194305000001.

    A. E. Reed and F. Weinhold, J. Chem. Phys. 78, 4066 (1983)JCPSA6000078000006004066000001.

    M. M. Szczesniak, G. Chalasinski, S. M. Cybulski, and P. Cieplak, J. Chem. Phys. 98, 3078 (1993)JCPSA6000098000004003078000001.


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