TY - JOUR
T1 - Simulations of X-ray absorption spectra
T2 - The effect of the solvent
AU - Penfold, Thomas J.
AU - Curchod, Basile F E
AU - Tavernelli, Ivano
AU - Abela, Rafael
AU - Rothlisberger, Ursula
AU - Chergui, Majed
PY - 2012/7/14
Y1 - 2012/7/14
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=84862513712&partnerID=8YFLogxK
U2 - 10.1039/c2cp24080g
DO - 10.1039/c2cp24080g
M3 - Article (Academic Journal)
C2 - 22644432
AN - SCOPUS:84862513712
SN - 1463-9076
VL - 14
SP - 9444
EP - 9450
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
IS - 26
ER -