Sensitivity of time-resolved diffraction data to changes in internuclear distances and atomic positions

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-to-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.