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- Title
Analysis of charge density in nonaaquagadolinium(III) trifluoromethanesulfonate – insight into Gd<sup>III</sup>—OH<sub>2</sub> bonding.
- Authors
Janicki, Rafał; Starynowicz, Przemysław
- Abstract
The experimental charge‐density distribution in [Gd(H2O)9](CF3SO3)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 5d and 6s spin orbitals of Gd3+.
- Subjects
NATURAL orbitals; DENSITY functional theory; NONBONDING electron pairs; CHARGE exchange; DENSITY
- Publication
Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2020, Vol 76, Issue 4, p572
- ISSN
2052-5192
- Publication type
Article
- DOI
10.1107/S2052520620006903