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research article

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

Penfold, Thomas J.  
•
Curchod, Basile F. E.  
•
Tavernelli, Ivano  
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2012
Physical Chemistry Chemical Physics

We perform quantum mechanics/molecular mechanics molecular dynamics simulations on the Pt-2(P2O5H2)(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.

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Type
research article
DOI
10.1039/c2cp24080g
Web of Science ID

WOS:000305240800025

Author(s)
Penfold, Thomas J.  
•
Curchod, Basile F. E.  
•
Tavernelli, Ivano  
•
Abela, Rafael
•
Rothlisberger, Ursula  
•
Chergui, Majed  
Date Issued

2012

Published in
Physical Chemistry Chemical Physics
Volume

14

Article Number

9444

Subjects

Molecular-Dynamics Simulations

•

Triplet Excited-State

•

Fine-Structure

•

Binuclear Platinum(Ii)

•

Structural Determination

•

Electronic Spectroscopy

•

Biological-Systems

•

Qm/Mm Simulations

•

Aqueous-Solutions

•

Ground-State

Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LCBC  
LSU  
Available on Infoscience
June 4, 2012
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/81320
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