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Open AccessArticle

Comparative Study of Complexes of Rare Earths and Actinides with 2,6-Bis(1,2,4-triazin-3-yl)pyridine

European Commission, Joint Research Centre (JRC), P.O. Box 2340, 76125 Karlsruhe, Germany
Author to whom correspondence should be addressed.
Inorganics 2019, 7(3), 26;
Received: 20 December 2018 / Revised: 31 January 2019 / Accepted: 19 February 2019 / Published: 26 February 2019
(This article belongs to the Special Issue Applications of Density Functional Theory in Inorganic Chemistry)
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 of determining the characteristics of metal–ligand interactions. The DFT calculations using the M062X exchange-correlation functional revealed that metal–ligand distances correlate with the ionic radii of the metals, in agreement with available X-ray diffraction results on the Sc, Y, La, U, and Pu complexes. A related blue-shift 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 covalent character of the metal–ligand bonds decreases in the actinides, from U to Cm. View Full-Text
Keywords: rare earth; actinide; infrared spectroscopy; DFT; donor–acceptor interactions rare earth; actinide; infrared spectroscopy; DFT; donor–acceptor interactions
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MDPI and ACS Style

Kovács, A.; Apostolidis, C.; Walter, O. Comparative Study of Complexes of Rare Earths and Actinides with 2,6-Bis(1,2,4-triazin-3-yl)pyridine. Inorganics 2019, 7, 26.

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