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Accurate Evaluation of Dispersion Energies at Coupled Cluster Level to Understand the Substituent Effects in Am(III) and Eu(III) Complexes
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    A: Structure, Spectroscopy, and Reactivity of Molecules and Clusters

    Accurate Evaluation of Dispersion Energies at Coupled Cluster Level to Understand the Substituent Effects in Am(III) and Eu(III) Complexes
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    • Aditya Ramesh Sachin
      Aditya Ramesh Sachin
      Indira Gandhi Centre for Atomic Research, Kalpakkam 603102, Tamil Nadu India
      Homi Bhabha National Institute, Training School Complex, Anushakthinagar, Mumbai 400094, India
    • Gopinadhanpillai Gopakumar*
      Gopinadhanpillai Gopakumar
      Indira Gandhi Centre for Atomic Research, Kalpakkam 603102, Tamil Nadu India
      Homi Bhabha National Institute, Training School Complex, Anushakthinagar, Mumbai 400094, India
      *Email: [email protected]. Tel.: +914427480500−24282.
    • Cherukuri Venkata Siva Brahmananda Rao*
      Cherukuri Venkata Siva Brahmananda Rao
      Indira Gandhi Centre for Atomic Research, Kalpakkam 603102, Tamil Nadu India
      Homi Bhabha National Institute, Training School Complex, Anushakthinagar, Mumbai 400094, India
      *Email: [email protected]. Tel.: +914427480500−24160.
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    The Journal of Physical Chemistry A

    Cite this: J. Phys. Chem. A 2023, 127, 32, 6722–6731
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    https://doi.org/10.1021/acs.jpca.3c03027
    Published August 4, 2023
    Copyright © 2023 American Chemical Society

    Abstract

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    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.

    Copyright © 2023 American Chemical Society

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    Supporting Information

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    The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acs.jpca.3c03027.

    • Additional computational details, structural features of different phosphine oxide ligands, various bond lengths in metal complexes optimized at different levels of theory, optimized geometries of the metal complexes, and Cartesian coordinates of all the molecules (PDF)

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    This article is cited by 3 publications.

    1. 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 (37) , 7772-7784. https://doi.org/10.1021/acs.jpca.4c02523
    2. 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 (6) , 1085-1097. https://doi.org/10.1021/acs.jpca.3c07758
    3. 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

    The Journal of Physical Chemistry A

    Cite this: J. Phys. Chem. A 2023, 127, 32, 6722–6731
    Click to copy citationCitation copied!
    https://doi.org/10.1021/acs.jpca.3c03027
    Published August 4, 2023
    Copyright © 2023 American Chemical Society

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