Open AccessEXAFS and DFT: Evidence for the [TcO]2+ core
Author(s) -
Eric Breynaert,
Christine E. A. Kirschhock,
André Maes
Publication year - 2009
Publication title -
dalton transactions
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.98
H-Index - 184
eISSN - 1477-9234
pISSN - 1477-9226
DOI - 10.1039/b913558h
Subject(s) - extended x ray absorption fine structure , core (optical fiber) , chemistry , density functional theory , crystallography , materials science , computational chemistry , physics , absorption spectroscopy , quantum mechanics , composite material
A structure elucidation strategy combining X-ray Absorption Spectroscopy (XAS) and Density Functional Theory (DFT) is demonstrated and reveals the existence of the [Tc=O](2+) moiety.
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