Tris‐{hydridotris(1‐pyrazolyl)borato}actinide Complexes: Synthesis, Spectroscopy, Crystal Structure, Bonding Properties and Magnetic Behaviour. Issue 49 (29th July 2020)

• Record Type: Journal Article
• Authors: Apostolidis, Christos; Kovács, Attila; Walter, Olaf; Colineau, Eric; Griveau, Jean‐Christophe; Morgenstern, Alfred; Rebizant, Jean; Caciuffo, Roberto; Panak, Petra J.; Rabung, Thomas; Schimmelpfennig, Bernd; Perfetti, Mauro
• Is Part Of: Chemistry. Volume 26:Issue 49(2020)
• Page Start: 11293
• Page End: 11306
• Publication Date: 2020-07-29
• Subjects: actinides -- crystal structures -- magnetic properties -- spectroscopy -- trispyrazolylborate; Chemistry -- Periodicals; 540
• DOI: 10.1002/chem.202001095
• Languages: English
• ISSNs: 0947-6539

Abstract

Abstract: The isostructural compounds of the trivalent actinides uranium, neptunium, plutonium, americium, and curium with the hydridotris(1‐pyrazolyl)borato (Tp) ligand An[η 3 ‐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. Abstract : A firm grip : Actinide (U, Np, Pu, Am, Cm) scorpionate complexes have been synthesised and the structural, vibrational, electronic, magnetic and bonding characteristics determined by joint experimental and quantum chemical analyses.