Stevens, JS, Gainar, A, Jaye, C et al. (2 more authors) (2016) NEXAFS and XPS of p-Aminobenzoic Acid Polymorphs: The Influence of Local Environment. Journal of Physics: Conference Series, 712. 012133. ISSN 1742-6588
Abstract
Nitrogen K-edge XPS and NEXAFS of the two polymorphic forms of para- aminobenzoic acid (PABA) are significantly different reflecting variation in hydrogen bonding. Alteration in hydrogen bonding at the amino group leads to a shift to high energy for both the XPS N 1s core level and the 3π* NEXAFS resonance with β-PABA. Participation of the amine group in the aromatic system causes the 1π* resonance to be sensitive to the nature of the intermolecular bonding at the para-carboxylic acid group, and a shift to low energy for α- PABA is observed due to hydrogen-bonded carboxylic acid dimer formation. FEFF calculations also successfully reproduce both the energy and intensity variations observed for the σ* shape resonance associated with the C-N bond, with the majority of the decrease in energy observed for b-PABA arising from the longer C-N bond.
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 13:51 |
Last Modified: | 05 Oct 2017 15:39 |
Published Version: | http://dx.doi.org/10.1088/1742-6596/712/1/012133 |
Status: | Published |
Publisher: | IOP Publishing |
Identification Number: | 10.1088/1742-6596/712/1/012133 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:102087 |