Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 130, Issue 17, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3125940
Keywords
ab initio calculations; catalysis; interpolation; principal component analysis; reaction kinetics theory; spectrochemical analysis; time resolved spectra; XANES; X-ray chemical analysis
Funding
- INTAS [06-1000014-6493]
- Southern Federal University
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A method for the analysis of time-resolved x-ray absorption near edge structure (XANES) spectra is proposed. It combines principal component analysis of the series of experimental spectra, multidimensional interpolation of theoretical XANES as a function of structural parameters, and ab initio XANES calculations. It allows to determine the values of structural parameters for intermediates of chemical reactions and the concentrations of different states as a function of time. This approach is tested using numerically generated data and its possibilities and limitations are discussed. The application of this method to a reaction with methylrhenium trioxide catalyst in solution, for which experimental data were measured using stopped-flow energy-dispersive x-ray absorption spectroscopy technique, is demonstrated. Possibilities and limitations of this experimental technique are also discussed.
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