Gainar, A, Stevens, JS, Suljoti, E et al. (4 more authors) (2016) The Structure of p-Aminobenzoic Acid in Water: Studies Combining UV-Vis, NEXAFS and RIXS Spectroscopies. Journal of Physics: Conference Series, 712. 012034. ISSN 1742-6588
Abstract
NEXAFS-RIXS and home laboratory-based UV-Vis absorption spectroscopy are combined to examine the speciation and electronic structure of para-aminobenzoic acid (PABA) in aqueous solution as a function of pH. DFT and TD-DFT electronic structure calculations reproduce the experimental trends and provide a correlation between the experimental HOMO↔LUMO gap as well as the electronic transitions between molecular orbitals in the non-ionic, anionic and cationic forms of PABA.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2016, The Authors. Published under licence by IOP Publishing. Content from this work may be used under the terms of the Creative Commons Attribution 3.0 licence. Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI. |
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: | 11 Jul 2016 13:46 |
Last Modified: | 27 Mar 2019 13:42 |
Published Version: | http://dx.doi.org/10.1088/1742-6596/712/1/012034 |
Status: | Published |
Publisher: | IOP Publishing |
Identification Number: | 10.1088/1742-6596/712/1/012034 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:102089 |