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题名: Theoretical and experimental studies of the interactions between Au-2(-) and nucleobases
作者: Cao, Guo-Jin1, 2, 3, 4;  Xu, Hong-Guang1, 2;  Zheng, Wei-Jun1, 2;  Li, Jun3, 4
刊名: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
发表日期: 2014
卷: 16, 期:7, 页:2928-2935
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: Combined anion photoelectron spectroscopy and relativistic quantum chemical studies are conducted on nucleobase-Au-2(-) cluster anions. The vertical detachment energies of uracil-Au-2(-) (UAu2-), thymineAu(2)(-) (TAu2-), cytosine-Au-2(-) (CAu2-), adenine-u(2)(-) (Au-2(-)), guanine-Au-2(-) (GAu(2)(-)) are determined to be 2.71 +/- 0.08 eV, 2.74 +/- 0.08 eV, 2.67 +/- 0.08 eV, 2.65 +/- 0.08 eV and 2.73 +/- 0.08 eV, respectively, based on the measured photoelectron spectra. Through computational geometry optimizations we have identified the lowest-energy structures of these nucleobase-Au(2)(-)cluster anions. The structures are further confirmed by comparison of theoretically calculated vertical and adiabatic electron detachment energies with experimental measurements. The results reveal that the Au-2(-) anion remains as an intact unit and interacts with the nucleobases through N-H center dot center dot center dot Au or C-H center dot center dot center dot Au nonconventional hydrogen bonds. The nucleobase-Au-2(-) cluster anions have relatively weak N-H center dot center dot center dot Au hydrogen bonds and strong C-H center dot center dot center dot Au hydrogen bonds compared to those of nucleobase-Au- anions.
关键词[WOS]: NONCONVENTIONAL HYDROGEN-BONDS ;  SCANNING-TUNNELING-MICROSCOPY ;  NEUTRAL GOLD CLUSTERS ;  DNA-BASE PAIRS ;  CENTER-DOT-AU ;  ELECTRONIC-STRUCTURE ;  DENSITY ;  NANOPARTICLES ;  COMPLEXES ;  CHEMISTRY
语种: 英语
WOS记录号: WOS:000330054300019
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/145419
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, Inst Chem, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China
2.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing 100190, Peoples R China
3.Tsinghua Univ, Dept Chem, Beijing 100084, Peoples R China
4.Tsinghua Univ, Minist Educ, Key Lab Organ Optoelect & Mol Engn, Beijing 100084, Peoples R China

Recommended Citation:
Cao, Guo-Jin,Xu, Hong-Guang,Zheng, Wei-Jun,et al. Theoretical and experimental studies of the interactions between Au-2(-) and nucleobases[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2014,16(7):2928-2935.
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