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

Abstract

AbstractTime‐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.