Chemical speciation and bond lengths of organic solutes by core-level spectroscopy: PH and solvent influence on p-aminobenzoic acid

Joanna S. Stevens, Adrian Gainar, Edlira Suljoti, Jie Xiao, Ronny Golnak, Emad F. Aziz, Sven L.M. Schroeder

Research output: Contribution to journalArticlepeer-review

15 Scopus citations

Abstract

Through X-ray absorption and emission spectroscopies, the chemical, electronic and structural properties of organic species in solution can be observed. Near-edge X-ray absorption fine structure (NEXAFS) and resonant inelastic X-ray scattering (RIXS) measurements at the nitrogen K-edge of para-aminobenzoic acid reveal both pH- and solvent-dependent variations in the ionisation potential (IP), 1s→π∗ resonances and HOMO-LUMO gap. These changes unequivocally identify the chemical species (neutral, cationic or anionic) present in solution. It is shown how this incisive chemical state sensitivity is further enhanced by the possibility of quantitative bond length determination, based on the analysis of chemical shifts in IPs and σ∗ shape resonances in the NEXAFS spectra. This provides experimental access to detecting even minor variations in the molecular structure of solutes in solution, thereby providing an avenue to examining computational predictions of solute properties and solute-solvent interactions.

Original languageEnglish
Pages (from-to)7256-7263
Number of pages8
JournalChemistry - A European Journal
Volume21
Issue number19
DOIs
StatePublished - 4 May 2015
Externally publishedYes

Keywords

  • X-ray absorption spectroscopy
  • X-ray scattering
  • ionization potentials
  • liquids
  • speciation

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