| Prediction of vibrational spectra of polysaccharides-simulated IR spectrum of cellulose based on density functional theory (DFT). | |
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MedLine Citation:
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PMID: 20726541 Owner: NLM Status: MEDLINE |
Abstract/OtherAbstract:
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The continuing developments of electronic structure methods may provide insight into the vibrational spectroscopy of polysaccharides, which was not accessible to older works on this subject. The present work shows for the first time how main features of cellulose infrared spectra can be predicted and assigned using simple single chain models of cellulose combined with density functional theory prediction of their vibrational properties. The results provide a more informed basis for assigning cellulose IR bands and may resolve some of the challenges associated with the molecular origin of "marker" bands, which are commonly used to measure properties such as crystallinity or crystalline forms. The theoretical approach can be seen as a first-order approximation, which can be further improved. |
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Authors:
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Søren Barsberg |
Publication Detail:
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Type: Journal Article |
Journal Detail:
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Title: The journal of physical chemistry. B Volume: 114 ISSN: 1520-5207 ISO Abbreviation: J Phys Chem B Publication Date: 2010 Sep |
Date Detail:
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Created Date: 2010-09-09 Completed Date: 2011-01-12 Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 101157530 Medline TA: J Phys Chem B Country: United States |
Other Details:
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Languages: eng Pagination: 11703-8 Citation Subset: IM |
Affiliation:
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Faculty of Life Sciences, University of Copenhagen, Rolighedsvej 23, DK-1958 Frederiksberg C, Denmark. sbar@life.ku.dk |
Export Citation:
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| MeSH Terms | |
Descriptor/Qualifier:
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Cellulose
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chemistry Models, Molecular Molecular Structure Polysaccharides / chemistry* Quantum Theory* Spectroscopy, Fourier Transform Infrared / methods* Vibration |
| Chemical | |
Reg. No./Substance:
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0/Polysaccharides; 9004-34-6/Cellulose |
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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