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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
	Bi, Quan1,2; Chen, Jing2,3,4; Li, Xiaopei2,5,6; Shi, Jia-Jia7; Guo, Ran2; Zhai, Yanjun1; Xu, Yizhuang2; Noda, Isao8; Wu, Jinguang2
刊名	JOURNAL OF MOLECULAR STRUCTURE
	2014-07-08
卷号	1069期号:1页码:211-216
关键词	Intermolecular interaction DAOSD 2D correlation spectra
ISSN号	0022-2860
其他题名	J. Mol. Struct.
中文摘要	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.
英文摘要	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.
WOS标题词	Science & Technology ; Physical Sciences
类目[WOS]	Chemistry, Physical
研究领域[WOS]	Chemistry
关键词[WOS]	2-DIMENSIONAL CORRELATION SPECTROSCOPY ; SAMPLE DESIGN SCHEME ; INFRARED CORRELATION SPECTROSCOPY ; IR SPECTROSCOPY ; WATER ; IDENTIFICATION ; PRESSURE ; SPECTRUM ; BEHAVIOR ; SYSTEMS
收录类别	SCI
原文出处	://WOS:000337989900029
语种	英语
WOS记录号	WOS:000337989900029
公开日期	2014-08-28
内容类型	期刊论文
版本	出版稿
源URL	[http://ir.ipe.ac.cn/handle/122111/10878]
专题	过程工程研究所_研究所（批量导入）
作者单位	1.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
推荐引用方式 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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