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Anharmonic vibrations of nucleobases: Structural basis of one- and two-dimensional infrared spectra for canonical and mismatched base pairs
Wang GuiXiu; Zhao Juan; Wang JianPing
关键词Quantum Chemical Computation Canonical Watson-crick Base Pair Mismatched Base Pair Anharmonic Vibration Infrared
刊名SCIENCE CHINA-CHEMISTRY
2011-10-01
DOI10.1007/s11426-011-4309-8
54期:10页:1590-1606
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Multidisciplinary
研究领域[WOS]Chemistry
关键词[WOS]CENTER-DOT-C ; 2D IR ; ADENINE-THYMINE ; HYDROGEN-BOND ; MOLECULAR-STRUCTURE ; 2D-IR SPECTROSCOPY ; GUANINE-CYTOSINE ; DNA OLIGOMERS ; PHOTON-ECHOES ; AMIDE-I
英文摘要Canonical Watson-Crick base pairs and four representative mismatched base pairs have been studied by quantum chemical computations. Detailed anharmonic vibrational analysis was carried out to reveal some vibrational signatures characteristic of structural aspects of the base monomers and dimers, which were well manifested in simulated 1D IR and 2D IR spectra. The degree of delocalization of the selected normal modes, represented by the potential energy distribution, was found to vary significantly from isolated bases to H-bonded dimers, and was accompanied by changes in anharmonicities of these modes. Examples are given for the generally accepted carbonyl stretching mode of base pairs appearing in the 6-mu m wavelength region of IR spectra.
语种英语
WOS记录号WOS:000296694900008
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被引频次:3[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/142393
专题中国科学院大连化学物理研究所
作者单位Chinese Acad Sci, Beijing Natl Lab Mol Sci, State Key Lab Mol React Dynam, Inst Chem, Beijing 100190, Peoples R China
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Wang GuiXiu,Zhao Juan,Wang JianPing. Anharmonic vibrations of nucleobases: Structural basis of one- and two-dimensional infrared spectra for canonical and mismatched base pairs[J]. SCIENCE CHINA-CHEMISTRY,2011,54(10):1590-1606.
APA Wang GuiXiu,Zhao Juan,&Wang JianPing.(2011).Anharmonic vibrations of nucleobases: Structural basis of one- and two-dimensional infrared spectra for canonical and mismatched base pairs.SCIENCE CHINA-CHEMISTRY,54(10),1590-1606.
MLA Wang GuiXiu,et al."Anharmonic vibrations of nucleobases: Structural basis of one- and two-dimensional infrared spectra for canonical and mismatched base pairs".SCIENCE CHINA-CHEMISTRY 54.10(2011):1590-1606.
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