Stevens, JS, Gainar, A, Suljoti, E et al. (4 more authors) (2015) Chemical Speciation and Bond Lengths of Organic Solutes by Core Level Spectroscopy: pH- and Solvent-Influence on p-Aminobenzoic Acid. Chemistry - A European Journal, 21 (19). pp. 7256-7263. ISSN 0947-6539
Abstract
Through X-ray absorption and emission spectroscopies, the chemical, electronic and structural properties of organic species in solution can be observed. Near-edge X-ray absorption fine structure (NEXAFS) and resonant inelastic X-ray scattering (RIXS) measurements at the nitrogen K-edge of para-aminobenzoic acid reveal both pH- and solvent-dependent variations in the ionisation potential (IP), 1s[RIGHTWARDS ARROW]π* resonances and HOMO–LUMO gap. These changes unequivocally identify the chemical species (neutral, cationic or anionic) present in solution. It is shown how this incisive chemical state sensitivity is further enhanced by the possibility of quantitative bond length determination, based on the analysis of chemical shifts in IPs and σ* shape resonances in the NEXAFS spectra. This provides experimental access to detecting even minor variations in the molecular structure of solutes in solution, thereby providing an avenue to examining computational predictions of solute properties and solute–solvent interactions.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | (c) 2015, The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA. This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited. |
Keywords: | ionization potentials; liquids; X-ray scattering; speciation; X-ray absorption spectroscopy |
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) |
Depositing User: | Symplectic Publications |
Date Deposited: | 28 Aug 2015 15:29 |
Last Modified: | 28 Jun 2019 14:36 |
Published Version: | http://dx.doi.org/10.1002/chem.201405635 |
Status: | Published |
Publisher: | Wiley-VCH Verlag |
Identification Number: | 10.1002/chem.201405635 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:84912 |