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题名: Hydrogen bonds in the nucleobase-gold complexes: Photoelectron spectroscopy and density functional calculations
作者: Cao, Guo-Jin1;  Xu, Hong-Guang1;  Li, Ren-Zhong1;  Zheng, Weijun1
关键词: density functional theory ;  gold compounds ;  hydrogen bonds ;  isomerism ;  negative ions ;  organic compounds ;  photoelectron spectra
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2012-01-07
DOI: 10.1063/1.3671945
卷: 136, 期:1
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
英文摘要: 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 center dot center dot center dot Au hydrogen bonds. (C) 2012 American Institute of Physics. [doi: 10.1063/1.3671945]
关键词[WOS]: CORRELATED AB-INITIO ;  NUCLEIC-ACID BASES ;  CENTER-DOT-AU ;  SCANNING-TUNNELING-MICROSCOPY ;  TRANSITION-METAL ATOMS ;  DNA BASES ;  GAS-PHASE ;  N-H ;  MICROHYDRATED ENVIRONMENT ;  AQUEOUS-SOLUTION
语种: 英语
WOS记录号: WOS:000298967200017
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/138047
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Beijing Natl Lab Mol Sci, State Key Lab Mol React Dynam, Inst Chem, Beijing 100190, Peoples R China

Recommended Citation:
Cao, Guo-Jin,Xu, Hong-Guang,Li, Ren-Zhong,et al. Hydrogen bonds in the nucleobase-gold complexes: Photoelectron spectroscopy and density functional calculations[J]. JOURNAL OF CHEMICAL PHYSICS,2012,136(1).
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