The Structure of p-Aminobenzoic Acid in Water: Studies Combining UV-Vis, NEXAFS and RIXS Spectroscopies
File(s)
Published version
Author(s)
Type
Conference Paper
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.
Date Issued
2016-06-06
Date Acceptance
2015-12-15
Citation
Journal of Physics: Conference Series, 2016, 712
ISSN
1742-6588
Publisher
IOP Publishing: Conference Series
Journal / Book Title
Journal of Physics: Conference Series
Volume
712
Copyright Statement
© 2016 The Authors. 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.
Source
16th International Conference on X-ray Absorption Fine Structure (XAFS16)
Subjects
02 Physical Sciences
09 Engineering
Publication Status
Published
Start Date
2015-08-23
Finish Date
2015-08-28
Coverage Spatial
Karlsruhe, Germany