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

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

Published 3 January 2012

KEYWORDS and PACS
Keywords
PACS
  • 33.60.+q
    Photoelectron spectra of molecules
  • 33.15.Hp
    Molecular barrier heights (internal rotation, inversion, rotational isomerism, conformational dynamics)
  • 33.15.Fm
    Molecular bond strengths, dissociation energies
  • 31.15.E-
    Density-functional theory (atoms and molecules)
  • YEAR: 2011
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PUBLICATION DATA
ISSN:
1553-9628 (online)
Publisher:
AIP is a member of CrossRef AIP
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
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
History: Received 20 September 2011; accepted 4 December 2011; published 3 January 2012
Digital Object Identifier: http://dx.doi.org/10.1063/1.3671945

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