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.
Highlights
Through X-ray absorption and emission spectroscopies, the chemical, electronic and structural properties of organic species can be investigated
Shifts in s* shape resonances relative to the ionization potential (IP) in the Near-edge X-ray absorption fine structure (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
While the IP and p* resonances are characteristic of the species and related to their chemical and electronic nature in the solution and solid state, the dominating influence of bond length on the s* shape resonance proposed from experimental data is here investigated with FEFF calculations, exploring the ability and sensitivity of measuring bond lengths
Summary
Through X-ray absorption and emission spectroscopies, the chemical, electronic and structural properties of organic species can be investigated. Near-edge X-ray absorption fine structure (NEXAFS) measurements allow direct observation of the electronic state of para-aminobenzoic acid (PABA) as a function of its chemical environment [3]. While the IP and p* resonances are characteristic of the species and related to their chemical and electronic nature in the solution and solid state, the dominating influence of bond length on the s* shape resonance proposed from experimental data is here investigated with FEFF calculations, exploring the ability and sensitivity of measuring bond lengths.
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
