Time-resolved X-ray scattering and spectroscopy data and MD simulations reveal solvent motions coupled to intramolecular elecron transfer

dataset

posted on 2020-12-03, 01:09 authored by Elisa BiasinElisa Biasin, Robert W. Schoenlein, Niranjan Govind, Munira Khalil

This dataset contains:

- time-resolved X-ray scattering data and Fe kbeta emission data measured at LCLS upon metal-to-metal charge-transfer transition in a bimetallic Fe-Ru complex dissolved in water

- results of non-equilibrium MD simulations used to interpret the data, specifically the radial distribution functions (RDFs) and the scattering signals calculated as Fourier transform of the RDFs

-scripts that can be used to plot the data and the simulations

This dataset is link to publication: https://www.nature.com/articles/s41557-020-00629-3

Funding

U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Awards No. DE-SC0012450 and DE-SC0019277 (M.K.), KC-030105066418 and KC-030105172685 (N.G.), and DE-AC02-76SF00515 (E.B, R.W.S)

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Keywords

intramolecular electron transfer solvation dynamics study X-Ray Solution Scattering hydrogen bond interactions molecular dynamics mixed-valence fe-ru Physical Chemistry of Materials

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CC0

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