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学科主题物理化学
pH-Dependent Chirality of L-Proline Studied by Raman Optical Activity and Density Functional Theory Calculation
Qiu, Shi1,2; Li, Guanna1,2; Wang, Peng1,2; Zhou, Jun1,2; Feng, Zhaochi1; Li, Can1; Feng ZC(冯兆池); Li C(李灿)
刊名JOURNAL OF PHYSICAL CHEMISTRY A
2011-03-03
ISSN待补充
DOI10.1021/jp111631a
115期:8页:1340-1349
收录类别SCI
文章类型Article
部门归属5
项目归属503
产权排名1,1
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
研究领域[WOS]Chemistry ; Physics
关键词[WOS]CORRELATED MOLECULAR CALCULATIONS ; GAUSSIAN-BASIS SETS ; VIBRATIONAL CIRCULAR-DICHROISM ; ACTIVITY SPECTRA ; CONFORMATIONAL PREFERENCES ; AQUEOUS-SOLUTION ; AMINO-ACIDS ; L-ALANINE ; PROTEINS ; RESIDUES
英文摘要pH-Dependent Chirality of l-Proline Studied by Raman Optical Activity and Density Functional Theory Calculation; The characteristic pyrrolidine ring structure of proline (Pro) and its conformational flexibility are important to its biological function in peptides and proteins Properties of Pro in aqueous solution vary with the acid base conditions. In this work, Raman optical activity (ROA) spectroscopy is used to carefully study the chirality of L-Pro in aqueous solution with different pH values. Raman shifts and ROA intensities are found to be directly correlated with the acidic or basic environment. Pyrrolidine ring torsions and carbonyl group twists differ in cation, zwitterion, and anion forms (denoted as ProCA, ProZW, and ProAN, respectively), as confirmed by the agreement between the experimental results and density functional theory (DFT) calculation. From analysis of vibrational modes and group couple matrices (GCMs), the local carbonyl group stretching modes may reflect electronic structure changes, and the couplings between the three CH(2) group with others mainly contribute to the ROA intensities in the low wavenumber region (1400-700 cm(-1)). The dramatic changes of the distributions and dispersion of the ROA intensities indicate that an acidic or basic environment not only leads to the simple abstraction or addition of a proton, but also changes. the electron delocalization throughout the molecule. Isolation of the two symmetric anisotropic invariants shows the predominant contributions of the electric dipole-magnetic dipole invariant to the ROA signals in L-Pro. These results will be useful for interpreting the ROA spectra of proteins and at least proline-rich peptides.
语种英语
WOS记录号WOS:000287636400005
引用统计
被引频次:6[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/321008/115719
专题中国科学院大连化学物理研究所
通讯作者Feng ZC(冯兆池); Li C(李灿)
作者单位1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China
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GB/T 7714
Qiu, Shi,Li, Guanna,Wang, Peng,et al. pH-Dependent Chirality of L-Proline Studied by Raman Optical Activity and Density Functional Theory Calculation[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2011,115(8):1340-1349.
APA Qiu, Shi.,Li, Guanna.,Wang, Peng.,Zhou, Jun.,Feng, Zhaochi.,...&李灿.(2011).pH-Dependent Chirality of L-Proline Studied by Raman Optical Activity and Density Functional Theory Calculation.JOURNAL OF PHYSICAL CHEMISTRY A,115(8),1340-1349.
MLA Qiu, Shi,et al."pH-Dependent Chirality of L-Proline Studied by Raman Optical Activity and Density Functional Theory Calculation".JOURNAL OF PHYSICAL CHEMISTRY A 115.8(2011):1340-1349.
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