Analysis of time-resolved X-ray scattering data from solution-state systems

Publication: Research - peer-reviewJournal article – Annual report year: 2010

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Analysis of time-resolved X-ray scattering data from solution-state systems. / Haldrup, Kristoffer; Christensen, Morten; Nielsen, Martin Meedom.

In: Acta Crystallographica. Section A: Foundations of Crystallography, Vol. 66, 2010, p. 261-269.

Publication: Research - peer-reviewJournal article – Annual report year: 2010

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Haldrup, Kristoffer; Christensen, Morten; Nielsen, Martin Meedom / Analysis of time-resolved X-ray scattering data from solution-state systems.

In: Acta Crystallographica. Section A: Foundations of Crystallography, Vol. 66, 2010, p. 261-269.

Publication: Research - peer-reviewJournal article – Annual report year: 2010

Bibtex

@article{1191d97a6bbf4526a2316f86be748bc2,
title = "Analysis of time-resolved X-ray scattering data from solution-state systems",
keywords = "Liquids, Photochemistry, Structural dynamics, Time-resolved X-ray scattering, Data analysis",
publisher = "Wiley-Blackwell Munksgaard",
author = "Kristoffer Haldrup and Morten Christensen and Nielsen, {Martin Meedom}",
year = "2010",
doi = "10.1107/S0108767309054233",
volume = "66",
pages = "261--269",
journal = "Acta Crystallographica. Section A: Foundations of Crystallography",
issn = "0108-7673",

}

RIS

TY - JOUR

T1 - Analysis of time-resolved X-ray scattering data from solution-state systems

A1 - Haldrup,Kristoffer

A1 - Christensen,Morten

A1 - Nielsen,Martin Meedom

AU - Haldrup,Kristoffer

AU - Christensen,Morten

AU - Nielsen,Martin Meedom

PB - Wiley-Blackwell Munksgaard

PY - 2010

Y1 - 2010

N2 - 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 (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 (3A2u). 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.

AB - 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 (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 (3A2u). 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.

KW - Liquids

KW - Photochemistry

KW - Structural dynamics

KW - Time-resolved X-ray scattering

KW - Data analysis

U2 - 10.1107/S0108767309054233

DO - 10.1107/S0108767309054233

JO - Acta Crystallographica. Section A: Foundations of Crystallography

JF - Acta Crystallographica. Section A: Foundations of Crystallography

SN - 0108-7673

VL - 66

SP - 261

EP - 269

ER -