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Tris-{hydridotris(1-pyrazolyl)borato}actinide Complexes: Synthesis, Spectroscopy, Crystal Structure, Bonding Properties and Magnetic Behaviour.

Christos ApostolidisAttila KovácsOlaf WalterEric ColineauJean-Christophe GriveauAlfred MorgensternJean RebizantRoberto CaciuffoPetra J PanakThomas RabungBernd SchimmelpfennigMauro Perfetti
Published in: Chemistry (Weinheim an der Bergstrasse, Germany) (2020)
The isostructural compounds of the trivalent actinides uranium, neptunium, plutonium, americium, and curium with the hydridotris(1-pyrazolyl)borato (Tp) ligand An[η3 -HB(N2 C3 H3 )3 ]3 (AnTp3 ) have been obtained through several synthetic routes. Structural, spectroscopic (absorption, infrared, laser fluorescence) and magnetic characterisation of the compounds were performed in combination with crystal field, density functional theory (DFT) and relativistic multiconfigurational calculations. The covalent bonding interactions were analysed in terms of the natural bond orbital (NBO) and quantum theory of atoms in molecules (QTAIM) models.
Keyphrases
  • density functional theory
  • crystal structure
  • molecular dynamics
  • molecularly imprinted
  • single molecule
  • molecular docking
  • energy transfer
  • solid state
  • high resolution
  • mass spectrometry
  • high speed