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|Title:||Comparative study of complexes of rare earths and actinides with 2,6-bis(1,2,4-triazin-3-yl)pyridine|
|Authors:||KOVACS ATTILA; APOSTOLIDIS CHRISTOS; WALTER OLAF|
|Citation:||Inorganics vol. 7 no. 3 p. 26|
|Type:||Articles in periodicals and books|
|Abstract:||Complexes of group III metals (rare earth and actinides) with 2,6-bis(5,6-dipropyl-1,2,4-triazin-3-yl)pyridine (BTP) have been investigated by computational (DFT) and in limited cases by experimental (FT-IR, X-ray) techniques with the goal to determine the characteristics of metal-ligand interactions. The DFT calculations using the M062X exchange-correlation functional revealed metal-ligand distances correlating with the ionic radii of the metals and in agreement with available X-ray diffraction results on the Sc, Y, La, U and Pu complexes. A related blue-shifting trend could be observed in seven characteristic bands in the IR spectra associated with metal-ligand vibrations. The computations uncovered considerable charge transfer interactions, particularly in the actinide complexes, as important covalent contributions to the metal-ligand bonding. The covalency of the metal-ligand bonds decreases in the actinides from U to Cm.|
|JRC Directorate:||Nuclear Safety and Security|
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