Beijing National Laboratory for Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China.
J Chem Phys. 2012 Jan 7;136(1):014305. doi: 10.1063/1.3671945.
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.
用阴离子光电子能谱和密度泛函计算研究了碱基-金配合物。基于光电子能谱，估算了尿嘧啶-金(-)、胸腺嘧啶-金(-)、胞嘧啶-金(-)、腺嘌呤-金(-)和鸟嘌呤-金(-)的垂直离解能分别为 3.37 ± 0.08 eV、3.40 ± 0.08 eV、3.23 ± 0.08 eV、3.28 ± 0.08 eV 和 3.43 ± 0.08 eV。光电子能谱实验和密度泛函计算的结合揭示了这些碱基-金配合物存在两种或更多的异构体。实验中检测到的主要异构体可能是由 Au 阴离子与碱基的典型互变异构体形成的。金阴离子主要通过 N-H···Au 氢键与碱基相互作用。
