XANES Reveals the Flexible Nature of Hydrated Strontium in Aqueous Solution

• DOI: 10.1021/acs.jpcb.6b01054
• Publication Date: 2016-04-11T20:00:55Z
• Authors: Paola D’Angelo; Valentina Migliorati; Francesco Sessa; Giordano Mancini; Ingmar Persson
• Keywords: XANES

X-ray absorption near-edge structure (XANES) spectroscopy has been used to determine the of hydrated strontium in aqueous solution. The XANES analysis carried out using solid [Sr(H2O)8](OH)2 as reference model. Classical and Car–Parrinello molecular dynamics (MD) simulations have former case two different sets Lennard-Jones parameters for Sr2+ ion. best performing theoretical approach chosen on basis experimental results. spectra calculated starting from MD trajectories, without carrying any minimization structural parameters. This procedure allowed us properly account thermal fluctuations occurring solution spectrum. A deconvolution applied raw data thus increasing sensitivity spectroscopy. One classical found provide a spectrum better agreement with data. An 8-fold hydration complex Sr–O distance 2.60 Å be compatible data, previous findings. However, shells ions flexible nature fast ligand exchange rate between first second shell picosecond time scale.