Analysis of time-resolved X-ray scattering data from solution-state systems.
As ultrafast time-resolved studies of liquid systems with the laser pump/X-ray scattering probe method have come of age over the past decade, several groups have developed methods for the analysis of such X-ray scattering data. The present article describes a method developed primarily with a focus on determining structural parameters in the excited states of medium-sized molecules (approximately 30 atoms) in solution. The general methodology is set in a maximum-likelihood framework and is introduced through the analysis of the photoactive platinum compound PtPOP, in particular the structure of its lowest triplet excited state ((3)A(2u)). Emphasis is put on structure determination in terms of model comparisons and on the information content of difference scattering signals as well as the related experimental variables. Several suggestions for improving the accuracy of these types of measurements are presented.
Haldrup
Kristoffer
K
Niels Bohr Institute, University of Copenhagen, Universitetsparken 5, Copenhagen 2100, Denmark.
Christensen
Morten
M
Nielsen
Martin Meedom
MM
D018360:Crystallography, X-Ray; D008027:Light; D008958:Models, Molecular; D017671:Platinum Compounds / Q000737:chemistry*; D011789:Quantum Theory; D012542:Scattering, Radiation; D012996:Solutions / Q000737:chemistry*; D013997:Time Factors; D014961:X-Ray Diffraction
D017671:Platinum Compounds; D012996:Solutions