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A method based on the DAOSD approach to estimate the variation of the peak position and bandwidth caused by intermolecular interactions
Alternative TitleJ. Mol. Struct.
Bi, Quan1,2; Chen, Jing2,3,4; Li, Xiaopei2,5,6; Shi, Jia-Jia7; Guo, Ran2; Zhai, Yanjun1; Xu, Yizhuang2; Noda, Isao8; Wu, Jinguang2
2014-07-08
Source PublicationJOURNAL OF MOLECULAR STRUCTURE
ISSN0022-2860
Volume1069Issue:1Pages:211-216
AbstractSubtle spectral variations caused by intermolecular interactions, which are hardly observed in the original one-dimensional spectra or the second derivative spectra, can be distinctly visualized via spectral patterns in two-dimensional spectra generated by using double asynchronous orthogonal sample designed scheme (DAOSD). If intermolecular interaction only brings about band-shift on a characteristic peak, a pair of cross peaks appears in the corresponding near diagonal region. If intermolecular interaction induces variation of bandwidth only, a cluster of cross peaks forms a diamond pattern in the near diagonal region. In both cases, the variation of peak position or bandwidth can be deduced quantitatively from the pattern of cross peaks. If intermolecular interaction causes variations on both peak position and bandwidth, four cross peaks form a butterfly pattern. In this case, however, it is not straightforward to estimate the variation of peak position and bandwidth directly from the patterns of the cross peaks. In this paper, we propose an algorithm to estimate the variations of peak position and bandwidth of a characteristic peak caused by intermolecular interactions. The validity of this approach was confirmed by computer simulation on several model systems. (C) 2014 Elsevier B.V. All rights reserved.; Subtle spectral variations caused by intermolecular interactions, which are hardly observed in the original one-dimensional spectra or the second derivative spectra, can be distinctly visualized via spectral patterns in two-dimensional spectra generated by using double asynchronous orthogonal sample designed scheme (DAOSD). If intermolecular interaction only brings about band-shift on a characteristic peak, a pair of cross peaks appears in the corresponding near diagonal region. If intermolecular interaction induces variation of bandwidth only, a cluster of cross peaks forms a diamond pattern in the near diagonal region. In both cases, the variation of peak position or bandwidth can be deduced quantitatively from the pattern of cross peaks. If intermolecular interaction causes variations on both peak position and bandwidth, four cross peaks form a butterfly pattern. In this case, however, it is not straightforward to estimate the variation of peak position and bandwidth directly from the patterns of the cross peaks. In this paper, we propose an algorithm to estimate the variations of peak position and bandwidth of a characteristic peak caused by intermolecular interactions. The validity of this approach was confirmed by computer simulation on several model systems. (C) 2014 Elsevier B.V. All rights reserved.
KeywordIntermolecular Interaction Daosd 2d Correlation Spectra
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
DOI10.1016/j.molstruc.2014.02.004
URL查看原文
Indexed BySCI
Language英语
WOS Keyword2-DIMENSIONAL CORRELATION SPECTROSCOPY ; SAMPLE DESIGN SCHEME ; INFRARED CORRELATION SPECTROSCOPY ; IR SPECTROSCOPY ; WATER ; IDENTIFICATION ; PRESSURE ; SPECTRUM ; BEHAVIOR ; SYSTEMS
WOS Research AreaChemistry
WOS SubjectChemistry, Physical
WOS IDWOS:000337989900029
Citation statistics
Cited Times:18[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Version出版稿
Identifierhttp://ir.ipe.ac.cn/handle/122111/10878
Collection研究所(批量导入)
Affiliation1.Liaoning Univ Tradit Chinese Med, Coll Pharm, Shenyang 11660, Peoples R China
2.Peking Univ, Beijing Natl Lab Mol Sci, Coll Chem & Mol Engn, State Key Lab Rare Earth Mat Chem & Applicat, Beijing 100871, Peoples R China
3.Chinese Acad Med Sci, Inst Mat Med, Beijing 100050, Peoples R China
4.Peking Union Med Coll, Beijing 100050, Peoples R China
5.Inst Proc Engn, Beijing 100190, Peoples R China
6.Chinese Acad Sci, Beijing 100190, Peoples R China
7.Hebei Normal Univ, Coll Chem & Mat, Shijiazhuang 050016, Peoples R China
8.Univ Delaware, Dept Mat Sci & Engn, Newark, DE 19716 USA
Recommended Citation
GB/T 7714
Bi, Quan,Chen, Jing,Li, Xiaopei,et al. A method based on the DAOSD approach to estimate the variation of the peak position and bandwidth caused by intermolecular interactions[J]. JOURNAL OF MOLECULAR STRUCTURE,2014,1069(1):211-216.
APA Bi, Quan.,Chen, Jing.,Li, Xiaopei.,Shi, Jia-Jia.,Guo, Ran.,...&Wu, Jinguang.(2014).A method based on the DAOSD approach to estimate the variation of the peak position and bandwidth caused by intermolecular interactions.JOURNAL OF MOLECULAR STRUCTURE,1069(1),211-216.
MLA Bi, Quan,et al."A method based on the DAOSD approach to estimate the variation of the peak position and bandwidth caused by intermolecular interactions".JOURNAL OF MOLECULAR STRUCTURE 1069.1(2014):211-216.
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