ICCAS OpenIR
Modified orthogonal sample design scheme to probe intermolecular interactions
Liu, Yuhai2; Zhang, Chengfeng2; Liu, Shaoxuan1; Zhao, Ying2; Wang, Dujin2; Wu, Jinguang1; Xu, Yizhuang1; Nodac, Isao3
2008-07-30
Source PublicationJOURNAL OF MOLECULAR STRUCTURE
ISSN0022-2860
Volume883Pages:124-128
AbstractIn our previous work, we proposed an approach called orthogonal sample design (OSD) scheme, which was successful in eliminating interfering cross peaks in 2D synchronous spectrum. As a result, intermolecular interactions, which cause a deviation from the Beer-Lambert law, can be manifested in the form of the appearance of cross peaks in 2D synchronous spectra. However, the complex relationship between the deviation term and the intensity of the cross peak sometimes makes it possible that no cross peak appears even if an intermolecular interaction actually occurs in the system. In this paper, we propose a modified OSD approach based on a new concentration series, which can be applied on two-dimensional (2D) synchronous spectroscopy. The new approach greatly simplifies the relationship between the intensity of the synchronous cross peak and the deviation terms caused by intermolecular interactions. Accordingly, a protocol is proposed to check whether the absence of cross peaks in 2D synchronous spectra is indeed caused by the absence of intermolecular interactions or not. Therefore, a solid and unambiguous relationship between of the cross peak in 2D synchronous spectrum and intermolecular interaction can be established. That is to say, the appearance of cross peaks reflects genuine intermolecular interactions, while the disappearance of cross peak means no intermolecular interactions. (C) 2008 Elsevier B.V. All rights reserved.
KeywordOrthogonal Sample Design Scheme 2d Correlation Analysis Synchronous Spectrum Cross Peaks Intermolecular Interaction
DOI10.1016/j.molstruc.2007.12.025
Indexed BySCI ; ISTP
Language英语
WOS IDWOS:000257603000018
PublisherELSEVIER SCIENCE BV
Citation statistics
Cited Times:23[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/64030
Collection中国科学院化学研究所
Corresponding AuthorXu, Yizhuang
Affiliation1.Peking Univ, Coll Chem & Mol Engn, Beijing 100871, Peoples R China
2.Chinese Acad Sci, Inst Chem, Joint Lab Polymer Sci & Mat, State Key Lab Polymer Phys & Chem,Beijing Natl La, Beijing 100080, Peoples R China
3.Procter & Gamble Co, W Chester, OH 45069 USA
Recommended Citation
GB/T 7714
Liu, Yuhai,Zhang, Chengfeng,Liu, Shaoxuan,et al. Modified orthogonal sample design scheme to probe intermolecular interactions[J]. JOURNAL OF MOLECULAR STRUCTURE,2008,883:124-128.
APA Liu, Yuhai.,Zhang, Chengfeng.,Liu, Shaoxuan.,Zhao, Ying.,Wang, Dujin.,...&Nodac, Isao.(2008).Modified orthogonal sample design scheme to probe intermolecular interactions.JOURNAL OF MOLECULAR STRUCTURE,883,124-128.
MLA Liu, Yuhai,et al."Modified orthogonal sample design scheme to probe intermolecular interactions".JOURNAL OF MOLECULAR STRUCTURE 883(2008):124-128.
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