Application of XANES spectroscopy to study local structure of photoexcited Cu complex

作者：Smolentsev Grigory^*; Sukharina Galina; Soldatov Alexander V; Chen Lin X

来源：Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment , 2009, 603(1-2): 122-124.

DOI：10.1016/S0168-9002(09)00773-6

• XANES
• Pump-and-probe
• Fitlt
• Photoexcitation

A new technique for the analysis of transient X-ray absorption (also known as pump-and-probe XAS) and extraction of 3D structural information for photoexcited molecules is proposed. It is applied to metal-to-ligand-charge-transfer state of [Cu(dmP)(2)]* (dmp = 2,9-dimethyl-1,10-phenanthroline) in acetonitrile solution. Theoretical approach combines fitting of XANES spectra with a multidimensional interpolation approximation and calculating theoretical XANES with molecular potentials beyond the muffin-tin approximation. The results of the study show that the best fit of the experimental XANES data includes a solvent molecule binding to the Cu with Cu-N distance of 2.00 angstrom, average distance Cu-N of dmp groups is 2.04 angstrom and that photoexcited state is characterized by significant rocking distortions of the dmp ligands.

• 出版日期2009-5-11
• 单位西北大学