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

Thomas J. Penfold*, Basile F E Curchod, Ivano Tavernelli, Rafael Abela, Ursula Rothlisberger, Majed Chergui

*Corresponding author for this work

Research output: Contribution to journalArticle (Academic Journal)peer-review

18 Citations (Scopus)

Abstract

We perform quantum mechanics/molecular mechanics molecular dynamics simulations on the [Pt 2(P 2O 5H 2) 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.

Original languageEnglish
Pages (from-to)9444-9450
Number of pages7
JournalPhysical Chemistry Chemical Physics
Volume14
Issue number26
DOIs
Publication statusPublished - 14 Jul 2012

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