DICP OpenIR
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
KeywordQuantum Chemical Computation Canonical Watson-crick Base Pair Mismatched Base Pair Anharmonic Vibration Infrared
Source PublicationSCIENCE CHINA-CHEMISTRY
2011-10-01
DOI10.1007/s11426-011-4309-8
Volume54Issue:10Pages:1590-1606
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Multidisciplinary
WOS Research AreaChemistry
WOS KeywordCENTER-DOT-C ; 2D IR ; ADENINE-THYMINE ; HYDROGEN-BOND ; MOLECULAR-STRUCTURE ; 2D-IR SPECTROSCOPY ; GUANINE-CYTOSINE ; DNA OLIGOMERS ; PHOTON-ECHOES ; AMIDE-I
AbstractCanonical 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.
Language英语
WOS IDWOS:000296694900008
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/142393
Collection中国科学院大连化学物理研究所
AffiliationChinese Acad Sci, Beijing Natl Lab Mol Sci, State Key Lab Mol React Dynam, Inst Chem, Beijing 100190, Peoples R China
Recommended Citation
GB/T 7714
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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