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Updated: Jul 4, 2025

Author Spotlight: Experimental Approaches for the Synthesis of Low-Valent Metal-Organic Frameworks from Multitopic Phosphine Linkers
Published on: May 12, 2023
Understanding the Complexation Behavior of Carbamoylphosphine Oxide Ligands with Representative f-Block Elements
Aditya Ramesh Sachin1,2, Gopinadhanpillai Gopakumar1,2, Cherukuri Venkata Siva Brahmananda Rao1,2
1Indira Gandhi Centre for Atomic Research, Kalpakkam 603102, Tamil Nadu, India.
Abstract:
The complexation behavior of carbamoylmethylphosphine oxide ligands (CMPO), a bifunctional phosphine oxide, and their substituted derivatives with Ce(III), Eu(III), Th(IV), U(VI), and Am(III) was probed at the density functional theory (DFT) level. The enhanced extraction of trivalent rare earth elements by the 2-diphenylphosphinylethyl derivative over the conventional CMPO ligand is identified due to the availability of an additional P═O donor group in the former. In addition, the orbital and dispersive interactions play a vital role in the preference of Th(IV) over U(VI) during extraction using CMPO ligands. The better complexing ability of ligands having long alkyl chain substituents at the P atom is justified due to the observed enhanced dispersion interactions in these systems.
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