Analysis of charge density in nonaaquagadolinium(III) trifluoromethanesulfonate – insight into GdIII—OH2 bonding. Issue 4 (13th July 2020)

• Record Type: Journal Article
• Authors: Janicki, Rafał; Starynowicz, Przemysław
• Is Part Of: Acta crystallographica. Volume 76:Issue 4(2020:Aug.)
• Page Start: 572
• Page End: 580
• Publication Date: 2020-07-13
• Subjects: charge‐density distribution -- covalence -- electronic structure -- lanthanides
• DOI: 10.1107/S2052520620006903
• Languages: English
• ISSNs: 2052-5206

Abstract

Abstract : Results of experimental multipole refinement and theoretical density functional theory calculations show that donation of electron density from lone pairs of water molecules to 5 d and 6 s orbitals of Gd 3+ produces a covalent admixture to predominantly ionic Gd—O(H2 ) bonds. Abstract : The experimental charge‐density distribution in [Gd(H2 O)9 ](CF3 SO3 )3 has been analysed and compared with the theoretical density functional theory calculations. Although the Gd—OH2 bonds are mainly ionic, a covalent contribution is detectable when inspecting both the topological parameters of these bonds and the natural bond orbital results. This contribution originates from small electron transfer from the lone pairs of oxygen atoms to empty 5 d and 6 s spin orbitals of Gd 3+ .