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题名: Anharmonic vibrations of nucleobases: Structural basis of one- and two-dimensional infrared spectra for canonical and mismatched base pairs
作者: Wang GuiXiu1;  Zhao Juan1;  Wang JianPing1
关键词: quantum chemical computation ;  canonical Watson-Crick base pair ;  mismatched base pair ;  anharmonic vibration ;  infrared
刊名: SCIENCE CHINA-CHEMISTRY
发表日期: 2011-10-01
DOI: 10.1007/s11426-011-4309-8
卷: 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
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.
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
语种: 英语
WOS记录号: WOS:000296694900008
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/142393
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:
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.
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