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题名: Anharmonic C-H and C=O interactions in peptide and sugar
作者: Wang, Jian-Ping
关键词: anharmonicity ;  two-dimensional infrared spectroscopy ;  peptide ;  sugar ;  vibrational interaction
刊名: CHINESE JOURNAL OF CHEMICAL PHYSICS
发表日期: 2007-08-27
DOI: 10.1088/1674-0068/20/04/475-482
卷: 20, 期:4, 页:475-482
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: C-H and C=O stretching modes are two among many structural and dynamic probes of proteins and peptides in condensed phases. Anharmonic properties of these two modes in peptide and sugar have been examined using a second-order perturbative vibrational approach. High order force constants were obtained and examined to find how crucial they are in determining the degree of mode localization and the nature of mode anharmonicity of the two stretching modes. It is found that the C-H mode is highly localized, and its diagonal anharmonicity is mainly determined by the mode itself. However, the C=O mode is largely delocalized, and the diagonal anharmonicity involves contributions from other modes. The off-diagonal anharmonicity between C-D and C=O modes is found to be negative in deuterated species, differing from those of the non-deuterated ones. It is also found that inter-mode interaction between each of the two modes with low-frequency modes contribute significantly to the off-diagonal anharmonicity. These low-frequency modes give rise to a network of energy relaxation or intramolecular vibrational energy redistribution pathways which can be used to examine temporal behavior of intramolecular vibration energy flow, provided a femtosecond broadband two-dimensional infrared spectroscopy is available.
关键词[WOS]: AMIDE-I BAND ;  MOLECULAR-DYNAMICS ;  LIQUID FORMAMIDE ;  FORCE-FIELDS ;  VIBRATIONAL FREQUENCIES ;  INFRARED-SPECTROSCOPY ;  2D IR ;  GLYCOLALDEHYDE ;  RELAXATION ;  PROTEINS
语种: 英语
WOS记录号: WOS:000249465100023
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140397
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, Beijing Natl Lab Mol Sci, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China

Recommended Citation:
Wang, Jian-Ping. Anharmonic C-H and C=O interactions in peptide and sugar[J]. CHINESE JOURNAL OF CHEMICAL PHYSICS,2007,20(4):475-482.
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