A method based on the DAOSD approach to estimate the variation of the peak position and bandwidth caused by intermolecular interactions
文献类型：期刊论文
| 作者 | 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
 |
| 出版日期 | 2014-07-08 |
| 卷号 | 1069页码:211-216 |
| 关键词 | Intermolecular Interaction Daosd 2d Correlation Spectra |
| ISSN号 | 0022-2860 |
| DOI | 10.1016/j.molstruc.2014.02.004 |
| 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. |
| 语种 | 英语 |
| WOS记录号 | WOS:000337989900029 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/52945]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Zhai, Yanjun |
| 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,2014,1069:211-216. |
| 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,1069,211-216. |
| 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(2014):211-216. |
入库方式： OAI收割
来源：化学研究所
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