Neutron photocrystallography: simulation and experiment

Abstract

Abstract The investigation of light-induced structural changes by diffractive methods has improved significantly in the last two decades. We present here the case of neutron photocrystallography for which we have built a special experimental setup at the single crystal neutron diffractometer TriCS at the Swiss Spallation Neutron Source SINQ. We illustrate the progress of the method on the example of the structural determination of photoinduced nitrosyl linkage-isomers in Na2[Fe(CN)5NO] · 2 H2O. The in-situ determination of the population of the light-induced linkage isomers by optical transmission measurements enhances the reliability of such structural investigations considerably. Additionally we present a new simulation tool within the program package JANA2006 which allows to plan a photocrystallographic experiment thoroughly since the required q-range, the minimally needed population of the photoinduced species, as well as the necessary counting statistics for a successful single crystal diffraction experiment can be evaluated in advance.