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Theoretical and experimental studies of the interactions between Au-2(-) and nucleobases
Cao, Guo-Jin1,2,3,4; Xu, Hong-Guang1,2; Zheng, Wei-Jun1,2; Li, Jun3,4
刊名PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2014
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
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
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.
语种英语
WOS记录号WOS:000330054300019
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/145419
专题中国科学院大连化学物理研究所
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
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GB/T 7714
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.
APA Cao, Guo-Jin,Xu, Hong-Guang,Zheng, Wei-Jun,&Li, Jun.(2014).Theoretical and experimental studies of the interactions between Au-2(-) and nucleobases.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,16(7),2928-2935.
MLA Cao, Guo-Jin,et al."Theoretical and experimental studies of the interactions between Au-2(-) and nucleobases".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 16.7(2014):2928-2935.
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