Accurate Evaluation of Dispersion Energies at Coupled Cluster Level to Understand the Substituent Effects in Am(III) and Eu(III) ComplexesClick to copy article linkArticle link copied!
- Aditya Ramesh SachinAditya Ramesh SachinIndira Gandhi Centre for Atomic Research, Kalpakkam 603102, Tamil Nadu IndiaHomi Bhabha National Institute, Training School Complex, Anushakthinagar, Mumbai 400094, IndiaMore by Aditya Ramesh Sachin
- Gopinadhanpillai Gopakumar*Gopinadhanpillai Gopakumar*Email: [email protected]. Tel.: +914427480500−24282.Indira Gandhi Centre for Atomic Research, Kalpakkam 603102, Tamil Nadu IndiaHomi Bhabha National Institute, Training School Complex, Anushakthinagar, Mumbai 400094, IndiaMore by Gopinadhanpillai Gopakumar
- Cherukuri Venkata Siva Brahmananda Rao*Cherukuri Venkata Siva Brahmananda Rao*Email: [email protected]. Tel.: +914427480500−24160.Indira Gandhi Centre for Atomic Research, Kalpakkam 603102, Tamil Nadu IndiaHomi Bhabha National Institute, Training School Complex, Anushakthinagar, Mumbai 400094, India
Abstract

The effect of cyclic and aromatic substituents on the complexation behavior of phosphine oxide ligands with Am(III) and Eu(III) was investigated at density functional theory (DFT) and domain-based local pair natural orbital coupled-cluster (DLPNO–CC) levels. Combining DFT with accurate coupled cluster methods, we have evaluated the dispersion energy contributions to the complexation energies for trivalent Am and Eu complexes for the first time. Irrespective of the nature of substituents on the P atom, the electronic structure of the P═O group remains identical in all of the ligands. The study reveals the importance of dispersion interactions during complexation and is estimated to be more significant for Am(III) than for Eu(III) complexes.
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This article is cited by 3 publications.
- Aditya Ramesh Sachin, Balija Sreenivasulu, Cherukuri Venkata Siva Brahmananda Rao, Suresh Ammath, Gopinadhanpillai Gopakumar. Tri-n-butyl Phosphate vs Tri-iso-amyl Phosphate Complexation with Th(IV), U(VI), and Nd(III): From Theory to Experiment. The Journal of Physical Chemistry A 2024, 128
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, 7772-7784. https://doi.org/10.1021/acs.jpca.4c02523
- Aditya Ramesh Sachin, Gopinadhanpillai Gopakumar, Cherukuri Venkata Siva Brahmananda Rao. Understanding the Complexation Behavior of Carbamoylphosphine Oxide Ligands with Representative f-Block Elements. The Journal of Physical Chemistry A 2024, 128
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, 1085-1097. https://doi.org/10.1021/acs.jpca.3c07758
- Aditya Ramesh Sachin, Gopinadhanpillai Gopakumar, Cherukuri Venkata Siva Brahmananda Rao. Interactions of phosphate, phosphine oxide and phosphoramide ligands with Th(IV). Results in Chemistry 2024, 7 , 101498. https://doi.org/10.1016/j.rechem.2024.101498
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