Gainar, A, Stevens, JS, Jaye, C et al. (2 more authors) (2015) NEXAFS Sensitivity to Bond Lengths in Complex Molecular Materials: A Study of Crystalline Saccharides. Journal of Physical Chemistry B, 119 (45). 14373 - 14381. ISSN 1520-6106
Abstract
Detailed analysis of the C K near-edge X-ray absorption fine structure (NEXAFS) spectra of a series of saccharides (fructose, xylose, glucose, galactose, maltose monohydrate, α-lactose monohydrate, anhydrous β-lactose, cellulose) indicates that the precise determination of IPs and σ* shape resonance energies is sensitive enough to distinguish different crystalline saccharides through the variations in their average C–OH bond lengths. Experimental data as well as FEFF8 calculations confirm that bond length variations in the organic solid state of 10–2 Å can be experimentally detected, opening up the possibility to use NEXAFS for obtaining incisive structural information for molecular materials, including noncrystalline systems without long-range order such as dissolved species in solutions, colloids, melts, and similar amorphous phases. The observed bond length sensitivity is as good as that originally reported for gas-phase and adsorbed molecular species. NEXAFS-derived molecular structure data for the condensed phase may therefore be used to guide molecular modeling as well as to validate computationally derived structure models for such systems. Some results indicate further analytical value in that the σ* shape resonance analysis may distinguish hemiketals from hemiacetals (i.e., derived from ketoses and aldoses) as well as α from β forms of otherwise identical saccharides.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2015 American Chemical Society. This is an open access article published under a Creative Commons Attribution (CC-BY) License, which permits unrestricted use, distribution and reproduction in any medium, provided the author and source are cited. |
Dates: |
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Institution: | The University of Leeds |
Academic Units: | The University of Leeds > Faculty of Engineering & Physical Sciences (Leeds) > School of Chemical & Process Engineering (Leeds) |
Funding Information: | Funder Grant number Infineum Ltd PO 4500672762 Royal Academy of Engineering BRAGG Chair Diamond Light Source Ltd BRAGG Chair EPSRC EP/I013563/1 |
Depositing User: | Symplectic Publications |
Date Deposited: | 05 Jan 2016 11:38 |
Last Modified: | 05 Jan 2016 11:38 |
Published Version: | http://dx.doi.org/10.1021/acs.jpcb.5b07159 |
Status: | Published |
Publisher: | American Chemical Society |
Identification Number: | 10.1021/acs.jpcb.5b07159 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:93044 |