Publication Date:
2020-07-08
Description:
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+.
Print ISSN:
2052-5192
Electronic ISSN:
2052-5206
Topics:
Chemistry and Pharmacology
,
Geosciences
,
Physics
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