Next Article in Journal
Synthesis, Structures and Chemistry of the Metallaboranes of Group 4–9 with M2B5 Core Having a Cross Cluster M–M Bond
Next Article in Special Issue
The Lowest-Energy Isomer of C2Si2H4 Is a Bridged Ring: Reinterpretation of the Spectroscopic Data Based on DFT and Coupled-Cluster Calculations
Previous Article in Journal
Bond Forming Reactions Involving Isocyanides at Diiron Complexes
Previous Article in Special Issue
Survey of the Geometric and Electronic Structures of the Key Hydrogenated Forms of FeMo-co, the Active Site of the Enzyme Nitrogenase: Principles of the Mechanistically Significant Coordination Chemistry
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; https://doi.org/10.3390/inorganics7030026
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
Show Figures

Graphical abstract

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.

Show more citation formats Show less citations formats
Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Article Access Map by Country/Region

1
Back to TopTop