Sensitivity of
time‐resolved
diffraction data to changes in internuclear distances and atomic positions
Bulletin of the Korean Chemical Society(2022)
摘要
Time-resolved x-ray liquidography (TRXL) is a powerful technique to study molecular structural dynamics in the solution phase. Typically, a TRXL experiment is conducted during limited beamtime at a beamline of a synchrotron or an x-ray free-electron laser, demanding a proper design and careful planning. In this regard, the optimal q range needs to be determined to find the optimal x-ray energy and sample-detector distance. For such purpose, here, we present effective ways to quantify the sensitivity of the TRXL data as a function of q to various factors such as the atomic positions, internuclear distances, solvent cage, and bulk solvent. The developed approaches are also applicable to other types of time-resolved diffraction, such as ultrafast electron diffraction.
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关键词
data analysis, liquidography, sensitivity plot, structural dynamics, time-resolved diffraction, x-ray scattering
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