title: Hydrogen bonds in the nucleobase-gold complexes: photoelectron spectroscopy and density functional calculations.
abstract: 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.
authors.affiliation: Beijing National Laboratory for Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China.
authors.forename: Guo-Jin
authors.initials: GJ
authors.lastname: Cao
authors.forename: Hong-Guang
authors.initials: HG
authors.lastname: Xu
authors.forename: Ren-Zhong
authors.initials: RZ
authors.lastname: Li
authors.forename: Weijun
authors.initials: W
authors.lastname: Zheng
mesh_terms: D006046:Gold / Q000737:chemistry*; D006860:Hydrogen Bonding; D009705:Nucleosides / Q000737:chemistry*; D056951:Photoelectron Spectroscopy; D011789:Quantum Theory
chemical_list: D009705:Nucleosides; D006046:Gold