EXAFS and DFT: Evidence for the [TcO]2+ core

Eric Breynaert; Christine E. A. Kirschhock; André Maes

doi:10.1039/B913558H

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EXAFS and DFT: Evidence for the [TcO]²⁺ core†

Eric Breynaert,*^a Christine E. A. Kirschhock^a and André Maes^a

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* Corresponding authors

^a Centrum voor Oppervlaktechemie en Katalyse, Katholieke Universiteit Leuven, kasteelpark arenberg 23, Leuven, Belgium
E-mail: eric.breynaert@biw.kuleuven.be
Fax: +32 16 321998
Tel: +32 16 321598

Abstract

A structure elucidation strategy combining X-ray Absorption Spectroscopy (XAS) and Density Functional Theory (DFT) is demonstrated and reveals the existence of the [Tc [double bond, length as m-dash] O]²⁺ moiety.

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Supplementary files

[S1: overview of the EXAFS data analysis and modellingalgorithm], [S2 phase- and amplitude-corrected Fouriertransformation of the k³ weighted exafs spectrum], [S3: Tc(acac)₃⁰ exafs signal reconstructed with the parameters inTable 1], [S4: FEFF input files] PDF (79K)

Article information

DOI: https://doi.org/10.1039/B913558H
Article type: Communication
Submitted: 07 Jul 2009
Accepted: 04 Sep 2009
First published: 14 Sep 2009

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Dalton Trans., 2009, 9398-9401

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EXAFS and DFT: Evidence for the [TcO]²⁺ core

E. Breynaert, C. E. A. Kirschhock and A. Maes, Dalton Trans., 2009, 9398 DOI: 10.1039/B913558H

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Dalton Transactions