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题名: Anharmonic Vibrational Signatures of DNA Bases and Watson-Crick Base Pairs
作者: Wang, Gui-xiu1;  Ma, Xiao-yan1;  Wang, Jian-ping1
关键词: Anharmonic vibration ;  Anharmonicity ;  Coupling ;  Two-dimensional infrared spectroscopy ;  DNA base
刊名: CHINESE JOURNAL OF CHEMICAL PHYSICS
发表日期: 2009-12-27
DOI: 10.1088/1674-0068/22/06/563-570
卷: 22, 期:6, 页:563-570
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
英文摘要: Changes of molecular structure and associated charge distributions, and changes of anharmonic vibrational parameters from DNA base monomers to the Watson-Crick base pairs, have been investigated at the density functional theory level. Through examination of the NH(2), N-H, and C=O stretching vibrational modes that are involved in the multiple H-bonds in the base pairs, sensitivity of their diagonal and off-diagonal anharmonicities, as well as anharmonic vibrational couplings, to the structure change are predicted. Our results reveal the intrinsic connection between the anharmonic vibrational potentials, H-bonding, and electrostatic interactions in DNA bases.
关键词[WOS]: 2-DIMENSIONAL INFRARED-SPECTROSCOPY ;  EXPERIMENTAL-MATRIX-ISOLATION ;  DENSITY-FUNCTIONAL THEORY ;  MOLECULAR-INTERACTIONS ;  NUCLEOBASES GUANINE ;  HYDROGEN-BOND ;  IR ;  PEPTIDES ;  CYTOSINE ;  SPECTRA
语种: 英语
WOS记录号: WOS:000273466600003
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/141328
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, Inst Chem, State Key Lab Mol React Dynam, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China

Recommended Citation:
Wang, Gui-xiu,Ma, Xiao-yan,Wang, Jian-ping. Anharmonic Vibrational Signatures of DNA Bases and Watson-Crick Base Pairs[J]. CHINESE JOURNAL OF CHEMICAL PHYSICS,2009,22(6):563-570.
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