EXAFS and DFT: evidence for the [Tc=O]2+ core.
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.
Breynaert
Eric
E
Centrum voor Oppervlaktechemie en Katalyse, Katholieke Universiteit Leuven, kasteelpark arenberg 23, B-3001, Leuven, Belgium. eric.breynaert@biw.kuleuven.be
Kirschhock
Christine E A
CE
Maes
André
A
D008958:Models, Molecular; D008968:Molecular Conformation; D010100:Oxygen / Q000737:chemistry*; D011789:Quantum Theory; D012997:Solvents / Q000737:chemistry; D013667:Technetium / Q000737:chemistry*; D056928:X-Ray Absorption Spectroscopy
D012997:Solvents; D013667:Technetium; D010100:Oxygen