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000297390 1001_ $$0P:(DE-H253)PIP1009864$$aHaldrup, Kristoffer$$b0
000297390 245__ $$aObserving Solvation Dynamics with Simultaneous Femtosecond X-ray Emission Spectroscopy and X-ray Scattering
000297390 260__ $$aWashington, DC$$bAmerican Chemical Society$$c2016
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000297390 520__ $$aIn liquid phase chemistry dynamic solute–solvent interactions often govern the path, ultimate outcome, and efficiency of chemical reactions. These steps involve many-body movements on subpicosecond time scales and thus ultrafast structural tools capable of capturing both intramolecular electronic and structural changes, and local solvent structural changes are desired. We have studied the intra- and intermolecular dynamics of a model chromophore, aqueous $[Fe(bpy)_{3}]^{2+}$, with complementary X-ray tools in a single experiment exploiting intense XFEL radiation as a probe. We monitored the ultrafast structural rearrangement of the solute with X-ray emission spectroscopy, thus establishing time zero for the ensuing X-ray diffuse scattering analysis. The simultaneously recorded X-ray diffuse scattering patterns reveal slower subpicosecond dynamics triggered by the intramolecular structural dynamics of the photoexcited solute. By simultaneous combination of both methods only, we can extract new information about the solvation dynamic processes unfolding during the first picosecond (ps). The measured bulk solvent density increase of 0.2% indicates a dramatic change of the solvation shell around each photoexcited solute, confirming previous ab initio molecular dynamics simulations. Structural changes in the aqueous solvent associated with density and temperature changes occur with ∼1 ps time constants, characteristic for structural dynamics in water. This slower time scale of the solvent response allows us to directly observe the structure of the excited solute molecules well before the solvent contributions become dominant.
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000297390 7001_ $$0P:(DE-H253)PIP1011615$$aGawelda, Wojciech$$b1$$eCorresponding author
000297390 7001_ $$0P:(DE-HGF)0$$aAbela, Rafael$$b2
000297390 7001_ $$0P:(DE-HGF)0$$aAlonso-Mori, Roberto$$b3
000297390 7001_ $$0P:(DE-HGF)0$$aBergmann, Uwe$$b4
000297390 7001_ $$0P:(DE-H253)PIP1013975$$aBordage, Amélie$$b5
000297390 7001_ $$0P:(DE-HGF)0$$aCammarata, Marco$$b6
000297390 7001_ $$0P:(DE-H253)PIP1009500$$aCanton, Sophie$$b7
000297390 7001_ $$0P:(DE-H253)PIP1009596$$aDohn, Asmus Ougaard$$b8
000297390 7001_ $$0P:(DE-H253)PIP1014132$$avan Driel, Tim Brandt$$b9
000297390 7001_ $$0P:(DE-HGF)0$$aFritz, David M.$$b10
000297390 7001_ $$0P:(DE-H253)PIP1011616$$aGaller, Andreas$$b11
000297390 7001_ $$0P:(DE-HGF)0$$aGlatzel, Pieter$$b12
000297390 7001_ $$0P:(DE-H253)PIP1015510$$aHarlang, Tobias$$b13
000297390 7001_ $$0P:(DE-HGF)0$$aKjær, Kasper S.$$b14
000297390 7001_ $$0P:(DE-H253)PIP1010230$$aLemke, Henrik T.$$b15
000297390 7001_ $$0P:(DE-HGF)0$$aMøller, Klaus B.$$b16
000297390 7001_ $$0P:(DE-H253)PIP1012226$$aNémeth, Zoltán$$b17
000297390 7001_ $$0P:(DE-H253)PIP1012227$$aPápai, Mátyás$$b18
000297390 7001_ $$0P:(DE-H253)PIP1012228$$aSas, Norbert$$b19
000297390 7001_ $$0P:(DE-HGF)0$$aUhlig, Jens$$b20
000297390 7001_ $$0P:(DE-HGF)0$$aZhu, Diling$$b21
000297390 7001_ $$0P:(DE-H253)PIP1011301$$aVankó, György$$b22
000297390 7001_ $$0P:(DE-H253)PIP1011207$$aSundström, Villy$$b23
000297390 7001_ $$0P:(DE-H253)PIP1007352$$aNielsen, Martin M.$$b24
000297390 7001_ $$0P:(DE-H253)PIP1007723$$aBressler, Christian$$b25
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