Tautomerization, Solvent Effect and Binding Interaction on Vibrational Spectra of Adenine-Ag+ Complexes on Silver Surfaces: A DFT Study

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	Tautomerization, Solvent Effect and Binding Interaction on Vibrational Spectra of Adenine-Ag+ Complexes on Silver Surfaces: A DFT Study
	Huang, R. ; Zhao, L. B. ; Wu, D. Y. ; Tian, Z. Q. ; Tian ZQ(田中群)
刊名	http://dx.doi.org/10.1021/jp201977z
	2011-07-21
关键词	ENHANCED-RAMAN-SPECTROSCOPY DENSITY-FUNCTIONAL THEORY NUCLEIC-ACID CONSTITUENTS MASS-SPECTROMETRY EXPERIMENTS DOUBLE-RESONANCE SPECTROSCOPY EXPERIMENTAL-MATRIX-ISOLATION EFFECTIVE CORE POTENTIALS JET-COOLED ADENINE AB-INITIO INFRARED-SPECTRA
英文摘要	NSF of China [20973143, 21021002, 91027009]; National Basic Research Programs [2007CB815303, 2009CB930703]; Xiamen University [2010121020]; HPC of Xiamen University; Stable structures and vibrational spectra of adenine and adenine-Ag+ complexes which might exist on silver surfaces have been investigated by hybrid density functional B3LYP and ab initio MP2 methods. For adenine-Ag+ complexes, considered as monomeric species, there are two stable structures (i-1H-9H-Ag7 and 7H-Ag3) in the gas phase and four stable structures (9H-Ag1, 9H-Ag3, 9H-Ag7 and 7H-Ag3) in aqueous solution calculated with a solvation model of density (SMD). Analyzing the vibrational spectra of these stable structures in the gas phase and in aqueous solution, we can find that Ag+ influences the spectra significantly and different tautomers can be distinguished from each other on the basis of characteristic bands of their vibrational spectra. Furthermore, we propose that the dimer of 7H-Ag3 should be the most stable structure in aqueous solution though 7H-Ag3 is not the most stable one in the gas phase. This is supported by the predicted Gibbs free energy of the dimerization process and experimental Raman spectra of the adenine-Ag+ complex.
语种	英语
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/62962]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Huang, R.,Zhao, L. B.,Wu, D. Y.,et al. Tautomerization, Solvent Effect and Binding Interaction on Vibrational Spectra of Adenine-Ag+ Complexes on Silver Surfaces: A DFT Study[J]. http://dx.doi.org/10.1021/jp201977z,2011.
APA	Huang, R.,Zhao, L. B.,Wu, D. Y.,Tian, Z. Q.,&田中群.(2011).Tautomerization, Solvent Effect and Binding Interaction on Vibrational Spectra of Adenine-Ag+ Complexes on Silver Surfaces: A DFT Study.http://dx.doi.org/10.1021/jp201977z.
MLA	Huang, R.,et al."Tautomerization, Solvent Effect and Binding Interaction on Vibrational Spectra of Adenine-Ag+ Complexes on Silver Surfaces: A DFT Study".http://dx.doi.org/10.1021/jp201977z (2011).