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Abstract
Solid-state and solution pH-dependent NEXAFS studies allow direct observation of the electronic state of para-aminobenzoic acid (PABA) as a function of its chemical environment, revealing the chemical state and bonding of the chemical species. Variations in the ionization potential (IP) and 1s→π* resonances unequivocally identify the chemical species (neutral, cationic, or anionic) present and the varying local environment. Shifts in σ* shape resonances relative to the IP in the NEXAFS spectra vary with C-N bond length, and the important effect of minor alterations in bond length is confirmed with nitrogen FEFF calculations, leading to the possibility of bond length determination in solution.
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Details
1 School of Chemical Engineering and Analytical Science, The University of Manchester, Oxford Road, Manchester, M13 9PL, UK
2 Joint Ultrafast Dynamics Lab in Solutions and at Interfaces (JULiq), Helmholtz- Zentrum Berlin für Materialien und Energie, Albert Einstein Strasse 15, 12489 Berlin, Germany
3 Joint Ultrafast Dynamics Lab in Solutions and at Interfaces (JULiq), Helmholtz- Zentrum Berlin für Materialien und Energie, Albert Einstein Strasse 15, 12489 Berlin, Germany; Freie Universität Berlin, Arnimallee 14, 14195 Berlin, Germany
4 School of Chemical and Process Engineering, University of Leeds, Leeds, LS2 9JT, UK; DIAMOND Light Source Ltd., Chilton, Didcot, OX11 0QX, UK