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Exploring the Interaction Natures in Plutonyl (VI) Complexes with Topological Analyses of Electron Density

1,*, 2,† and 3,†
College of Physical Science and Technology, Sichuan University, Chengdu 610064, China
College of Sciences, Sichuan Agricultural University, Ya′an 625014, China
Institutes of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China
Author to whom correspondence should be addressed.
These authors contributed equally to this work.
Academic Editor: Francesc Illas
Int. J. Mol. Sci. 2016, 17(4), 414;
Received: 15 November 2015 / Revised: 13 January 2016 / Accepted: 15 January 2016 / Published: 11 April 2016
(This article belongs to the Special Issue Chemical Bond and Bonding 2016)
PDF [3619 KB, uploaded 11 April 2016]


The interaction natures between Pu and different ligands in several plutonyl (VI) complexes are investigated by performing topological analyses of electron density. The geometrical structures in both gaseous and aqueous phases are obtained with B3LYP functional, and are generally in agreement with available theoretical and experimental results when combined with all-electron segmented all-electron relativistic contracted (SARC) basis set. The Pu– O y l bond orders show significant linear dependence on bond length and the charge of oxygen atoms in plutonyl moiety. The closed-shell interactions were identified for Pu-Ligand bonds in most complexes with quantum theory of atoms in molecules (QTAIM) analyses. Meanwhile, we found that some Pu–Ligand bonds, like Pu–OH, show weak covalent. The interactive nature of Pu–ligand bonds were revealed based on the interaction quantum atom (IQA) energy decomposition approach, and our results indicate that all Pu–Ligand interactions is dominated by the electrostatic attraction interaction as expected. Meanwhile it is also important to note that the quantum mechanical exchange-correlation contributions can not be ignored. By means of the non-covalent interaction (NCI) approach it has been found that some weak and repulsion interactions existed in plutonyl(VI) complexes, which can not be distinguished by QTAIM, can be successfully identified. View Full-Text
Keywords: plutonyl complexes; chemical bondings; QTAIM; NCI plutonyl complexes; chemical bondings; QTAIM; NCI

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Du, J.; Sun, X.; Jiang, G. Exploring the Interaction Natures in Plutonyl (VI) Complexes with Topological Analyses of Electron Density. Int. J. Mol. Sci. 2016, 17, 414.

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