DICP OpenIR
Subject Area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)
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY A
2011-03-03
ISSN待补充
DOI10.1021/jp111631a
Volume115Issue:8Pages:1340-1349
Indexed BySCI
SubtypeArticle
Department5
Funding Project503
Contribution Rank1,1
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordCORRELATED MOLECULAR CALCULATIONS ; GAUSSIAN-BASIS SETS ; VIBRATIONAL CIRCULAR-DICHROISM ; ACTIVITY SPECTRA ; CONFORMATIONAL PREFERENCES ; AQUEOUS-SOLUTION ; AMINO-ACIDS ; L-ALANINE ; PROTEINS ; RESIDUES
AbstractpH-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.
Language英语
WOS IDWOS:000287636400005
Citation statistics
Cited Times:6[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/115719
Collection中国科学院大连化学物理研究所
Corresponding AuthorFeng ZC(冯兆池); Li C(李灿)
Affiliation1.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
Recommended Citation
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.
Files in This Item:
File Name/Size DocType Version Access License
2011cQGtBFbpVa.pdf(4735KB) 开放获取--Application Full Text
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Qiu, Shi]'s Articles
[Li, Guanna]'s Articles
[Wang, Peng]'s Articles
Baidu academic
Similar articles in Baidu academic
[Qiu, Shi]'s Articles
[Li, Guanna]'s Articles
[Wang, Peng]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Qiu, Shi]'s Articles
[Li, Guanna]'s Articles
[Wang, Peng]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.