Jump to main content
Jump to site search

Issue 26, 2012
Previous Article Next Article

Simulations of X-ray absorption spectra: the effect of the solvent

Author affiliations

Abstract

We perform quantum mechanics/molecular mechanics molecular dynamics simulations on the [Pt2(P2O5H2)4]4− (abbreviated PtPOP) complex; in water, dimethylformamide and ethanol. These are used to calculate the ground state X-ray absorption spectrum of the complex. The structural parameters from X-ray spectra are usually extracted using a fit of the experimental data. In such simulations the solvent is neglected meaning that any effect of the local environment will be compensated for by structural changes of the solute, leading to possible discrepancies in the extracted structural parameters. Our simulations show a significant solvent effect on the spectra, which has important implications for the structural analysis of molecules in solution.

Graphical abstract: Simulations of X-ray absorption spectra: the effect of the solvent

Back to tab navigation
Please wait while Download options loads

Publication details

The article was received on 21 Dec 2011, accepted on 30 Apr 2012 and first published on 30 Apr 2012


Article type: Paper
DOI: 10.1039/C2CP24080G
Citation: Phys. Chem. Chem. Phys., 2012,14, 9444-9450
  •   Request permissions

    Simulations of X-ray absorption spectra: the effect of the solvent

    T. J. Penfold, B. F. E. Curchod, I. Tavernelli, R. Abela, U. Rothlisberger and M. Chergui, Phys. Chem. Chem. Phys., 2012, 14, 9444
    DOI: 10.1039/C2CP24080G

Search articles by author